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CHEMSTAR-ZINC03163438

 MMsINC code: MMs01085145
Type: Neutral
Formula: C9H7N3O3
SMILES:   O=C(n1c2cc([N+](=O)[O-])ccc2nc1)C
InChI:   InChI=1/C9H7N3O3/c1-6(13)11-5-10-8-3-2-7(12(14)15)4-9(8)11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.173 g/mol  logS: -2.88349  SlogP: 1.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00992661  Sterimol/B1: 2.37248  Sterimol/B2: 2.37762  Sterimol/B3: 3.85796
  Sterimol/B4: 5.05151  Sterimol/L: 11.9713 
 
 Surface and Volume Properties
  Accessible surface: 366.862  Positive charged surface: 170.615  Negative charged surface: 196.247  Volume: 174.75
  Hydrophobic surface: 222.801  Hydrophilic surface: 144.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.