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CHEMBRIDGE-ZINC01079258

 MMsINC code: MMs00659421
Type: Neutral
Formula: C15H10N4O2
SMILES:   o1cccc1-c1nc2n(n1)C(=O)C=C(N2)c1ccccc1
InChI:   InChI=1/C15H10N4O2/c20-13-9-11(10-5-2-1-3-6-10)16-15-17-14(18-19(13)15)12-7-4-8-21-12/h1-9H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=84.5038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.271 g/mol  logS: -5.40412  SlogP: 2.6449  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.5665e-07  Sterimol/B1: 2.09713  Sterimol/B2: 2.09938  Sterimol/B3: 3.47614
  Sterimol/B4: 5.95038  Sterimol/L: 17.2094 
 
 Surface and Volume Properties
  Accessible surface: 498.754  Positive charged surface: 237.637  Negative charged surface: 261.117  Volume: 251.5
  Hydrophobic surface: 364.758  Hydrophilic surface: 133.996
 
 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.