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IBS-ZINC05451933

 MMsINC code: MMs01948678
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1ccc(cc1)C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-13-8-6-11(7-9-13)14-10-15(23)20-18-16(14)17(21-22-18)12-4-2-1-3-5-12/h1-9,14H,10H2,(H2,20,21,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.8709 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: 0.261487  Sterimol/B1: 3.71757  Sterimol/B2: 4.12551  Sterimol/B3: 5.38025
  Sterimol/B4: 6.4486  Sterimol/L: 12.7955 
 
 Surface and Volume Properties
  Accessible surface: 525.319  Positive charged surface: 258.374  Negative charged surface: 266.945  Volume: 291.5
  Hydrophobic surface: 399.861  Hydrophilic surface: 125.458
 
 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.