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NCID-ZINC01668605

MMsINC code: MMs02304696

Type: Ionized
Formula: C9H7N2O2-
SMILES:   O=C([O-])c1ccc(NCC#N)cc1
InChI:   InChI=1/C9H8N2O2/c10-5-6-11-8-3-1-7(2-4-8)9(12)13/h1-4,11H,6H2,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.167 g/mol  logS: -1.78856  SlogP: -0.014416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104594  Sterimol/B1: 2.37242  Sterimol/B2: 2.37262  Sterimol/B3: 2.67275
  Sterimol/B4: 4.87704  Sterimol/L: 13.5721 
 
 Surface and Volume Properties
  Accessible surface: 367.208  Positive charged surface: 178.84  Negative charged surface: 188.369  Volume: 163.5
  Hydrophobic surface: 169.481  Hydrophilic surface: 197.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs02304695
NCID-ZINC01668605