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PUBCHEM-ZINC01085530

 MMsINC code: MMs02766793
Type: Neutral
Formula: C13H9Cl2N3O5
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9Cl2N3O5/c14-8-1-3-11(10(15)5-8)22-7-12(19)17-16-6-9-2-4-13(23-9)18(20)21/h1-6H,7H2,(H,17,19)/b16-6+

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Potential Energy
Epot(MMFF94)=111.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.137 g/mol  logS: -5.93661  SlogP: 3.0237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198308  Sterimol/B1: 2.37498  Sterimol/B2: 2.37513  Sterimol/B3: 2.90408
  Sterimol/B4: 6.32398  Sterimol/L: 20.3753 
 
 Surface and Volume Properties
  Accessible surface: 585.904  Positive charged surface: 231.605  Negative charged surface: 354.299  Volume: 281.125
  Hydrophobic surface: 380.044  Hydrophilic surface: 205.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.