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PUBCHEM-ZINC05329525

 MMsINC code: MMs03240935
Type: Neutral
Formula: C8H10N2O3
SMILES:   O(CNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C8H10N2O3/c1-13-6-9-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.179 g/mol  logS: -1.81971  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555492  Sterimol/B1: 2.46078  Sterimol/B2: 3.70062  Sterimol/B3: 3.78658
  Sterimol/B4: 3.86901  Sterimol/L: 12.9381 
 
 Surface and Volume Properties
  Accessible surface: 373.516  Positive charged surface: 221.96  Negative charged surface: 151.555  Volume: 166.625
  Hydrophobic surface: 251.569  Hydrophilic surface: 121.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.