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KEYORGANICS-ZINC01400040

 MMsINC code: MMs02105849
Type: Neutral
Formula: C13H13N5
SMILES:   n1nc(NN)ccc1C(C#N)c1ccc(cc1)C
InChI:   InChI=1/C13H13N5/c1-9-2-4-10(5-3-9)11(8-14)12-6-7-13(16-15)18-17-12/h2-7,11H,15H2,1H3,(H,16,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=93.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -2.81333  SlogP: 1.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133467  Sterimol/B1: 2.22848  Sterimol/B2: 3.36715  Sterimol/B3: 4.12851
  Sterimol/B4: 7.39936  Sterimol/L: 14.3422 
 
 Surface and Volume Properties
  Accessible surface: 476.409  Positive charged surface: 263.259  Negative charged surface: 213.149  Volume: 233.5
  Hydrophobic surface: 271.796  Hydrophilic surface: 204.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.