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ASINEX-ZINC00413969

 MMsINC code: MMs00130341
Type: Neutral
Formula: C13H14N6O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)C1CC1
InChI:   InChI=1/C13H14N6O2/c14-11(20)7-19-17-12(16-18-19)9-3-1-2-4-10(9)15-13(21)8-5-6-8/h1-4,8H,5-7H2,(H2,14,20)(H,15,21)

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Potential Energy
Epot(MMFF94)=69.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.295 g/mol  logS: -2.70464  SlogP: 0.4403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430808  Sterimol/B1: 2.49713  Sterimol/B2: 2.97637  Sterimol/B3: 3.59605
  Sterimol/B4: 9.13407  Sterimol/L: 15.1668 
 
 Surface and Volume Properties
  Accessible surface: 526.919  Positive charged surface: 319.12  Negative charged surface: 207.799  Volume: 258.625
  Hydrophobic surface: 296.646  Hydrophilic surface: 230.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.