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MAYBRIDGE-ZINC00158989

 MMsINC code: MMs02143661
Type: Neutral
Formula: C17H12N4O2
SMILES:   O=C1N(c2ccccc2)C(=O)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C17H12N4O2/c22-16-14-11-18-21(13-9-5-2-6-10-13)15(14)19-17(23)20(16)12-7-3-1-4-8-12/h1-11H,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.309 g/mol  logS: -4.12094  SlogP: 3.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537176  Sterimol/B1: 3.09782  Sterimol/B2: 3.55554  Sterimol/B3: 3.70624
  Sterimol/B4: 6.45573  Sterimol/L: 16.5135 
 
 Surface and Volume Properties
  Accessible surface: 521.625  Positive charged surface: 272.281  Negative charged surface: 249.345  Volume: 278.125
  Hydrophobic surface: 423.989  Hydrophilic surface: 97.636
 
 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.