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NCID-ZINC04771601

 MMsINC code: MMs02402752
Type: Neutral
Formula: C16H12N4O
SMILES:   O=C1NC=Nc2n(cnc12)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H12N4O/c21-16-14-15(17-9-18-16)20(10-19-14)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,9-10H,8H2,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -4.69592  SlogP: 2.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115714  Sterimol/B1: 2.80681  Sterimol/B2: 3.33381  Sterimol/B3: 4.7188
  Sterimol/B4: 6.36807  Sterimol/L: 13.3323 
 
 Surface and Volume Properties
  Accessible surface: 477.775  Positive charged surface: 285.59  Negative charged surface: 181.971  Volume: 258
  Hydrophobic surface: 334.683  Hydrophilic surface: 143.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.