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PUBCHEM-ZINC05973851

 MMsINC code: MMs03469406
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1CCCn2cc([N+](=O)[O-])nc12
InChI:   InChI=1/C6H7N3O3/c10-9(11)5-4-8-2-1-3-12-6(8)7-5/h4H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -1.98733  SlogP: 0.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561304  Sterimol/B1: 2.74672  Sterimol/B2: 2.74851  Sterimol/B3: 3.04346
  Sterimol/B4: 4.31437  Sterimol/L: 10.8056 
 
 Surface and Volume Properties
  Accessible surface: 329.183  Positive charged surface: 189.074  Negative charged surface: 140.109  Volume: 139.125
  Hydrophobic surface: 164.055  Hydrophilic surface: 165.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.