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NCID-ZINC01611277

 MMsINC code: MMs02261956
Type: Ionized
Formula: C9H6N3O2-
SMILES:   O=C([O-])c1ncnn1-c1ccccc1
InChI:   InChI=1/C9H7N3O2/c13-9(14)8-10-6-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.166 g/mol  logS: -1.76292  SlogP: -0.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251769  Sterimol/B1: 2.48387  Sterimol/B2: 3.22502  Sterimol/B3: 3.90471
  Sterimol/B4: 4.35417  Sterimol/L: 10.7985 
 
 Surface and Volume Properties
  Accessible surface: 357.468  Positive charged surface: 158.954  Negative charged surface: 198.514  Volume: 166.625
  Hydrophobic surface: 206.207  Hydrophilic surface: 151.261
 
 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:


MMs02261955
NCID-ZINC01611277