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NCID-ZINC04531726

 MMsINC code: MMs02390019
Type: Neutral
Formula: C9H11N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NC(C)C
InChI:   InChI=1/C9H11N3O4/c1-6(2)10-8-4-3-7(11(13)14)5-9(8)12(15)16/h3-6,10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -3.41622  SlogP: 2.3233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708471  Sterimol/B1: 2.23133  Sterimol/B2: 2.83056  Sterimol/B3: 4.22662
  Sterimol/B4: 6.31245  Sterimol/L: 12.679 
 
 Surface and Volume Properties
  Accessible surface: 411.816  Positive charged surface: 182.966  Negative charged surface: 228.851  Volume: 193.625
  Hydrophobic surface: 209.575  Hydrophilic surface: 202.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.