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PUBCHEM-ZINC05117302

MMsINC code: MMs03204885

Type: Neutral
Formula: C14H10N4O2
SMILES:   O=C(n1ccnc1)c1ccccc1C(=O)n1ccnc1
InChI:   InChI=1/C14H10N4O2/c19-13(17-7-5-15-9-17)11-3-1-2-4-12(11)14(20)18-8-6-16-10-18/h1-10H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -2.69176  SlogP: 1.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249061  Sterimol/B1: 3.37082  Sterimol/B2: 4.35698  Sterimol/B3: 4.5243
  Sterimol/B4: 6.05119  Sterimol/L: 11 
 
 Surface and Volume Properties
  Accessible surface: 458.044  Positive charged surface: 280.213  Negative charged surface: 177.831  Volume: 242
  Hydrophobic surface: 337.93  Hydrophilic surface: 120.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.