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PUBCHEM-ZINC06460776

 MMsINC code: MMs03748442
Type: Neutral
Formula: C16H12N4O
SMILES:   Oc1[nH]c2c(cccc2)c1\C=N\c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C16H12N4O/c21-16-13(12-3-1-2-4-15(12)19-16)9-17-11-5-6-14-10(7-11)8-18-20-14/h1-9,19,21H,(H,18,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.299 g/mol  logS: -3.83155  SlogP: 3.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260891  Sterimol/B1: 2.46641  Sterimol/B2: 2.50425  Sterimol/B3: 3.58284
  Sterimol/B4: 6.57516  Sterimol/L: 16.4041 
 
 Surface and Volume Properties
  Accessible surface: 510.128  Positive charged surface: 291.673  Negative charged surface: 206.917  Volume: 257.5
  Hydrophobic surface: 365.888  Hydrophilic surface: 144.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.