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PUBCHEM-ZINC02016498

 MMsINC code: MMs02852561
Type: Neutral
Formula: C11H13Cl2N3O3
SMILES:   ClCCN(\N=C\C=C\c1oc([N+](=O)[O-])cc1)CCCl
InChI:   InChI=1/C11H13Cl2N3O3/c12-5-8-15(9-6-13)14-7-1-2-10-3-4-11(19-10)16(17)18/h1-4,7H,5-6,8-9H2/b2-1+,14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.149 g/mol  logS: -4.14807  SlogP: 2.9664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308285  Sterimol/B1: 2.57371  Sterimol/B2: 3.3076  Sterimol/B3: 4.30611
  Sterimol/B4: 6.62444  Sterimol/L: 16.5065 
 
 Surface and Volume Properties
  Accessible surface: 550.428  Positive charged surface: 234.652  Negative charged surface: 315.777  Volume: 261.125
  Hydrophobic surface: 277.758  Hydrophilic surface: 272.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.