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MAYBRIDGE-ZINC00146185

 MMsINC code: MMs02140647
Type: Neutral
Formula: C13H12N4O2
SMILES:   o1nc(cc1C)C(=O)Nc1nn(c2c1cccc2)C
InChI:   InChI=1/C13H12N4O2/c1-8-7-10(16-19-8)13(18)14-12-9-5-3-4-6-11(9)17(2)15-12/h3-7H,1-2H3,(H,14,15,18)

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Potential Energy
Epot(MMFF94)=58.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.95552  SlogP: 2.48122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00632918  Sterimol/B1: 2.09894  Sterimol/B2: 2.51212  Sterimol/B3: 4.9267
  Sterimol/B4: 5.0961  Sterimol/L: 15.7493 
 
 Surface and Volume Properties
  Accessible surface: 484.856  Positive charged surface: 279.698  Negative charged surface: 199.16  Volume: 235.875
  Hydrophobic surface: 388.976  Hydrophilic surface: 95.88
 
 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.