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NCID-ZINC01681945

 MMsINC code: MMs02315773
Type: Neutral
Formula: C7H8N2O4
SMILES:   O(C(=O)c1[nH]cc([N+](=O)[O-])c1)CC
InChI:   InChI=1/C7H8N2O4/c1-2-13-7(10)6-3-5(4-8-6)9(11)12/h3-4,8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -1.48019  SlogP: 1.0996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152108  Sterimol/B1: 2.37564  Sterimol/B2: 2.3773  Sterimol/B3: 3.14721
  Sterimol/B4: 4.23264  Sterimol/L: 13.5808 
 
 Surface and Volume Properties
  Accessible surface: 373.577  Positive charged surface: 193.159  Negative charged surface: 180.418  Volume: 156
  Hydrophobic surface: 169.754  Hydrophilic surface: 203.823
 
 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.