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KEYORGANICS-ZINC03134999

MMsINC code: MMs02113595

Type: Neutral
Formula: C14H10N4O
SMILES:   O=C1NC(=NC(=C1)c1ncccc1)c1ncccc1
InChI:   InChI=1/C14H10N4O/c19-13-9-12(10-5-1-3-7-15-10)17-14(18-13)11-6-2-4-8-16-11/h1-9H,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.261 g/mol  logS: -2.29076  SlogP: 1.3941  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.08644e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09896  Sterimol/B3: 2.57028
  Sterimol/B4: 7.89206  Sterimol/L: 14.4286 
 
 Surface and Volume Properties
  Accessible surface: 461.403  Positive charged surface: 280.487  Negative charged surface: 180.916  Volume: 235.375
  Hydrophobic surface: 350.97  Hydrophilic surface: 110.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.