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IBS-ZINC05452474

 MMsINC code: MMs01949249
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1cc(ccc1)C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-13-8-4-7-12(9-13)14-10-15(23)20-18-16(14)17(21-22-18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H2,20,21,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.783 g/mol  logS: -5.17199  SlogP: 4.2042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210617  Sterimol/B1: 3.16882  Sterimol/B2: 3.51117  Sterimol/B3: 5.69884
  Sterimol/B4: 6.17983  Sterimol/L: 12.6942 
 
 Surface and Volume Properties
  Accessible surface: 489.462  Positive charged surface: 266.062  Negative charged surface: 223.4  Volume: 289.625
  Hydrophobic surface: 353.836  Hydrophilic surface: 135.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.