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CHEMBRIDGE-ZINC00291834

 MMsINC code: MMs00602360
Type: Neutral
Formula: C7H5N3O2
SMILES:   o1nc2c(n1)cccc2NC=O
InChI:   InChI=1/C7H5N3O2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-4H,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -1.9379  SlogP: 0.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142761  Sterimol/B1: 2.16596  Sterimol/B2: 2.53895  Sterimol/B3: 2.56278
  Sterimol/B4: 6.00067  Sterimol/L: 10.1232 
 
 Surface and Volume Properties
  Accessible surface: 313.24  Positive charged surface: 181.005  Negative charged surface: 132.235  Volume: 135.375
  Hydrophobic surface: 133.219  Hydrophilic surface: 180.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.