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PUBCHEM-ZINC05141091

 MMsINC code: MMs03212756
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(CCOC)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C9H12N2O4/c1-14-4-5-15-9-6-7(11(12)13)2-3-8(9)10/h2-3,6H,4-5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -2.08901  SlogP: 1.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332234  Sterimol/B1: 2.39947  Sterimol/B2: 3.46352  Sterimol/B3: 4.76076
  Sterimol/B4: 5.14435  Sterimol/L: 13.2687 
 
 Surface and Volume Properties
  Accessible surface: 421.428  Positive charged surface: 280.266  Negative charged surface: 141.162  Volume: 190.5
  Hydrophobic surface: 273.943  Hydrophilic surface: 147.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.