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PUBCHEM-ZINC00430465

 MMsINC code: MMs02682741
Type: Neutral
Formula: C11H11N3O3
SMILES:   o1nc(nc1-c1cc([N+](=O)[O-])ccc1)CCC
InChI:   InChI=1/C11H11N3O3/c1-2-4-10-12-11(17-13-10)8-5-3-6-9(7-8)14(15)16/h3,5-7H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -4.85142  SlogP: 2.59727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265285  Sterimol/B1: 2.45912  Sterimol/B2: 3.2273  Sterimol/B3: 4.17977
  Sterimol/B4: 4.58263  Sterimol/L: 15.476 
 
 Surface and Volume Properties
  Accessible surface: 449.943  Positive charged surface: 232.578  Negative charged surface: 217.364  Volume: 209.75
  Hydrophobic surface: 293.273  Hydrophilic surface: 156.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.