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IBS-ZINC00482261

 MMsINC code: MMs01736651
Type: Neutral
Formula: C13H8N4
SMILES:   n1nn(c2c1cc(cc2)C#N)-c1ccccc1
InChI:   InChI=1/C13H8N4/c14-9-10-6-7-13-12(8-10)15-16-17(13)11-4-2-1-3-5-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.235 g/mol  logS: -3.22546  SlogP: 2.29218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223856  Sterimol/B1: 2.5044  Sterimol/B2: 2.71468  Sterimol/B3: 3.24598
  Sterimol/B4: 5.01555  Sterimol/L: 14.5554 
 
 Surface and Volume Properties
  Accessible surface: 425.231  Positive charged surface: 182.393  Negative charged surface: 242.838  Volume: 208.25
  Hydrophobic surface: 289.289  Hydrophilic surface: 135.942
 
 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.