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CHEMDIV-ZINC06751557

 MMsINC code: MMs01014560
Type: Neutral
Formula: C15H13N3O2
SMILES:   OC(=O)c1cnn(c1-n1cccc1)-c1ccc(cc1)C
InChI:   InChI=1/C15H13N3O2/c1-11-4-6-12(7-5-11)18-14(17-8-2-3-9-17)13(10-16-18)15(19)20/h2-10H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=71.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -2.45446  SlogP: 2.66962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498102  Sterimol/B1: 2.64386  Sterimol/B2: 3.30633  Sterimol/B3: 5.07494
  Sterimol/B4: 5.32454  Sterimol/L: 14.2717 
 
 Surface and Volume Properties
  Accessible surface: 479.719  Positive charged surface: 278.765  Negative charged surface: 200.955  Volume: 251.25
  Hydrophobic surface: 359.229  Hydrophilic surface: 120.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014561
CHEMDIV-ZINC06751557