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CHEMBRIDGE-ZINC04812190

 MMsINC code: MMs00789898
Type: Neutral
Formula: C9H7N3O3
SMILES:   O\1N=C(/C(=N\O)/C/1=N\O)c1ccccc1
InChI:   InChI=1/C9H7N3O3/c13-10-8-7(12-15-9(8)11-14)6-4-2-1-3-5-6/h1-5,13-14H/b10-8+,11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.173 g/mol  logS: -2.73549  SlogP: 1.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374894  Sterimol/B1: 2.64171  Sterimol/B2: 2.719  Sterimol/B3: 3.7631
  Sterimol/B4: 4.36834  Sterimol/L: 13.5732 
 
 Surface and Volume Properties
  Accessible surface: 388.202  Positive charged surface: 198.705  Negative charged surface: 189.497  Volume: 175.875
  Hydrophobic surface: 193.568  Hydrophilic surface: 194.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.