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KEYORGANICS-ZINC01396678

 MMsINC code: MMs02103565
Type: Neutral
Formula: C8H6N4
SMILES:   n1n2C=C(C=Nc2cc1C)C#N
InChI:   InChI=1/C8H6N4/c1-6-2-8-10-4-7(3-9)5-12(8)11-6/h2,4-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.164 g/mol  logS: -1.30479  SlogP: 1.2719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119043  Sterimol/B1: 2.09811  Sterimol/B2: 2.51203  Sterimol/B3: 3.18662
  Sterimol/B4: 3.97429  Sterimol/L: 12.3307 
 
 Surface and Volume Properties
  Accessible surface: 347.935  Positive charged surface: 187.112  Negative charged surface: 160.823  Volume: 148.375
  Hydrophobic surface: 208.683  Hydrophilic surface: 139.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.