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NCID-ZINC05158640

 MMsINC code: MMs02444604
Type: Neutral
Formula: C30H20N8
SMILES:   [nH]1c2c(nc1C(=C(c1[nH]c3c(n1)cccc3)c1[nH]c3c(n1)cccc3)c1[nH
]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C30H20N8/c1-2-10-18-17(9-1)31-27(32-18)25(28-33-19-11-3-4-12-20(19)34-28)26(29-35-21-13-5-6-14-22(21)36-29)30-37-23-15-7-8-16-24(23)38-30/h1-16H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.546 g/mol  logS: -8.19322  SlogP: 5.83378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644879  Sterimol/B1: 3.60522  Sterimol/B2: 3.90779  Sterimol/B3: 4.35972
  Sterimol/B4: 8.98544  Sterimol/L: 16.0905 
 
 Surface and Volume Properties
  Accessible surface: 764.052  Positive charged surface: 429.577  Negative charged surface: 334.475  Volume: 457.625
  Hydrophobic surface: 662.199  Hydrophilic surface: 101.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02444605
NCID-ZINC05158640