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PUBCHEM-ZINC02141304

 MMsINC code: MMs02876107
Type: Neutral
Formula: C11H13N3O5
SMILES:   O(C(=O)CNC(=O)Nc1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C11H13N3O5/c1-2-19-10(15)7-12-11(16)13-8-4-3-5-9(6-8)14(17)18/h3-6H,2,7H2,1H3,(H2,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -2.9538  SlogP: 1.2794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147133  Sterimol/B1: 2.55519  Sterimol/B2: 2.99364  Sterimol/B3: 4.0792
  Sterimol/B4: 4.67495  Sterimol/L: 18.3461 
 
 Surface and Volume Properties
  Accessible surface: 496.437  Positive charged surface: 287.318  Negative charged surface: 209.119  Volume: 233.625
  Hydrophobic surface: 279.541  Hydrophilic surface: 216.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.