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NCID-ZINC04429033

 MMsINC code: MMs02387198
Type: Neutral
Formula: C14H11ClN2O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(N)c2cc1
InChI:   InChI=1/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)

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Potential Energy
Epot(MMFF94)=82.0183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.708 g/mol  logS: -4.32565  SlogP: 3.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482368  Sterimol/B1: 2.37439  Sterimol/B2: 2.37473  Sterimol/B3: 4.39309
  Sterimol/B4: 4.40355  Sterimol/L: 15.475 
 
 Surface and Volume Properties
  Accessible surface: 457.233  Positive charged surface: 247.174  Negative charged surface: 198.399  Volume: 235.875
  Hydrophobic surface: 375.662  Hydrophilic surface: 81.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.