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PUBCHEM-ZINC04824335

MMsINC code: MMs03175721

Type: Neutral
Formula: C20H16N4O
SMILES:   Oc1c2nccc(c2c(N=Nc2cc(nc3c2cccc3)C)cc1)C
InChI:   InChI=1/C20H16N4O/c1-12-9-10-21-20-18(25)8-7-16(19(12)20)23-24-17-11-13(2)22-15-6-4-3-5-14(15)17/h3-11,25H,1-2H3/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.375 g/mol  logS: -4.88012  SlogP: 5.52084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00664888  Sterimol/B1: 2.14105  Sterimol/B2: 2.5013  Sterimol/B3: 3.27348
  Sterimol/B4: 7.58394  Sterimol/L: 15.8025 
 
 Surface and Volume Properties
  Accessible surface: 564.783  Positive charged surface: 339.539  Negative charged surface: 215.23  Volume: 315.625
  Hydrophobic surface: 481.663  Hydrophilic surface: 83.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1

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Ions/Tautomers related molecules: no related molecules available.