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CHEMSTAR-ZINC01510059

 MMsINC code: MMs01078776
Type: Neutral
Formula: C8H3N3O2
SMILES:   O=[N+]([O-])c1cc(cc(c1)C#N)C#N
InChI:   InChI=1/C8H3N3O2/c9-4-6-1-7(5-10)3-8(2-6)11(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.131 g/mol  logS: -2.87697  SlogP: 1.33817  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.21413e-07  Sterimol/B1: 2.09714  Sterimol/B2: 2.09808  Sterimol/B3: 5.37877
  Sterimol/B4: 5.3793  Sterimol/L: 9.24821 
 
 Surface and Volume Properties
  Accessible surface: 347.401  Positive charged surface: 124.799  Negative charged surface: 222.603  Volume: 146.25
  Hydrophobic surface: 107.006  Hydrophilic surface: 240.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.