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KEYORGANICS-ZINC01400039

 MMsINC code: MMs02105848
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8169 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: 0.134512  Sterimol/B1: 2.52466  Sterimol/B2: 3.19519  Sterimol/B3: 4.33832
  Sterimol/B4: 7.52294  Sterimol/L: 14.323 
 
 Surface and Volume Properties
  Accessible surface: 472.998  Positive charged surface: 262.258  Negative charged surface: 210.74  Volume: 233
  Hydrophobic surface: 268.792  Hydrophilic surface: 204.206
 
 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.