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NCID-ZINC01639042

 MMsINC code: MMs02281363
Type: Ionized
Formula: C11H5N2O2-
SMILES:   O=C([O-])c1ccccc1C=C(C#N)C#N
InChI:   InChI=1/C11H6N2O2/c12-6-8(7-13)5-9-3-1-2-4-10(9)11(14)15/h1-5H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.173 g/mol  logS: -2.85844  SlogP: 0.480668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146031  Sterimol/B1: 2.44834  Sterimol/B2: 3.12679  Sterimol/B3: 4.79434
  Sterimol/B4: 6.67703  Sterimol/L: 12.1129 
 
 Surface and Volume Properties
  Accessible surface: 387.515  Positive charged surface: 165.354  Negative charged surface: 222.161  Volume: 182.125
  Hydrophobic surface: 173.908  Hydrophilic surface: 213.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02281362
NCID-ZINC01639042