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PUBCHEM-ZINC05890744

 MMsINC code: MMs03431558
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1c2nc([N+](=O)[O-])cn2CC1C
InChI:   InChI=1/C6H7N3O3/c1-4-2-8-3-5(9(10)11)7-6(8)12-4/h3-4H,2H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -2.11277  SlogP: 0.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459432  Sterimol/B1: 2.56251  Sterimol/B2: 2.91546  Sterimol/B3: 3.28657
  Sterimol/B4: 3.68723  Sterimol/L: 11.615 
 
 Surface and Volume Properties
  Accessible surface: 335.478  Positive charged surface: 179.653  Negative charged surface: 155.825  Volume: 139.625
  Hydrophobic surface: 139.412  Hydrophilic surface: 196.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.