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NCID-ZINC01611277

 MMsINC code: MMs02261955
Type: Neutral
Formula: C9H7N3O2
SMILES:   OC(=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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.174 g/mol  logS: -1.50247  SlogP: 0.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743434  Sterimol/B1: 2.66482  Sterimol/B2: 2.77225  Sterimol/B3: 4.07312
  Sterimol/B4: 4.555  Sterimol/L: 10.5052 
 
 Surface and Volume Properties
  Accessible surface: 366.247  Positive charged surface: 211.496  Negative charged surface: 154.751  Volume: 166.125
  Hydrophobic surface: 209.089  Hydrophilic surface: 157.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02261956
NCID-ZINC01611277