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IBS-ZINC05398618

 MMsINC code: MMs01945606
Type: Neutral
Formula: C9H11N3O4
SMILES:   OCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11N3O4/c13-6-5-10-9(14)11-7-1-3-8(4-2-7)12(15)16/h1-4,13H,5-6H2,(H2,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.204 g/mol  logS: -2.01588  SlogP: 0.7086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257251  Sterimol/B1: 2.62739  Sterimol/B2: 2.85651  Sterimol/B3: 3.41161
  Sterimol/B4: 4.80101  Sterimol/L: 15.1223 
 
 Surface and Volume Properties
  Accessible surface: 432.146  Positive charged surface: 252.725  Negative charged surface: 179.422  Volume: 193.625
  Hydrophobic surface: 235.012  Hydrophilic surface: 197.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.