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KEYORGANICS-ZINC00169699

 MMsINC code: MMs02093245
Type: Neutral
Formula: C10H7N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CC(C#N)C#N
InChI:   InChI=1/C10H7N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-4,9H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.185 g/mol  logS: -2.72136  SlogP: 1.80064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747114  Sterimol/B1: 2.44056  Sterimol/B2: 2.85009  Sterimol/B3: 3.43243
  Sterimol/B4: 5.63877  Sterimol/L: 13.3485 
 
 Surface and Volume Properties
  Accessible surface: 393.141  Positive charged surface: 160.507  Negative charged surface: 232.634  Volume: 182
  Hydrophobic surface: 173.565  Hydrophilic surface: 219.576
 
 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.