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IBS-ZINC05452346

 MMsINC code: MMs01949096
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1ccccc1C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-14-9-5-4-8-12(14)13-10-15(23)20-18-16(13)17(21-22-18)11-6-2-1-3-7-11/h1-9,13H,10H2,(H2,20,21,22,23)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2878 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: 0.262994  Sterimol/B1: 3.79843  Sterimol/B2: 4.08214  Sterimol/B3: 5.30593
  Sterimol/B4: 5.45045  Sterimol/L: 12.8558 
 
 Surface and Volume Properties
  Accessible surface: 502  Positive charged surface: 266.028  Negative charged surface: 235.972  Volume: 292.125
  Hydrophobic surface: 376.133  Hydrophilic surface: 125.867
 
 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.