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IBS-ZINC05451932

 MMsINC code: MMs01948677
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-/m1/s1

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Potential Energy
Epot(MMFF94)=88.1273 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: 0.194958  Sterimol/B1: 3.18087  Sterimol/B2: 3.42702  Sterimol/B3: 4.97703
  Sterimol/B4: 5.88628  Sterimol/L: 12.6493 
 
 Surface and Volume Properties
  Accessible surface: 489.747  Positive charged surface: 265.762  Negative charged surface: 223.985  Volume: 289.125
  Hydrophobic surface: 354.122  Hydrophilic surface: 135.625
 
 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.