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PUBCHEM-ZINC03711231

 MMsINC code: MMs03054189
Type: Neutral
Formula: C14H13Cl2N3O
SMILES:   Clc1c(cccc1Cl)C=1NC(=O)N=C2NCCCCC=12
InChI:   InChI=1/C14H13Cl2N3O/c15-10-6-3-5-8(11(10)16)12-9-4-1-2-7-17-13(9)19-14(20)18-12/h3,5-6H,1-2,4,7H2,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=50.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.184 g/mol  logS: -4.48699  SlogP: 3.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12589  Sterimol/B1: 2.20216  Sterimol/B2: 2.42591  Sterimol/B3: 4.92794
  Sterimol/B4: 7.70512  Sterimol/L: 13.2588 
 
 Surface and Volume Properties
  Accessible surface: 487.526  Positive charged surface: 251.344  Negative charged surface: 236.182  Volume: 260.625
  Hydrophobic surface: 359.445  Hydrophilic surface: 128.081
 
 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.