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IBS-ZINC05451979

 MMsINC code: MMs01948720
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1ccccc1
InChI:   InChI=1/C18H14ClN3O/c19-13-8-6-12(7-9-13)17-16-14(11-4-2-1-3-5-11)10-15(23)20-18(16)22-21-17/h1-9,14H,10H2,(H2,20,21,22,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2122 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: 0.253522  Sterimol/B1: 2.41011  Sterimol/B2: 2.88577  Sterimol/B3: 4.98656
  Sterimol/B4: 8.36416  Sterimol/L: 14.0112 
 
 Surface and Volume Properties
  Accessible surface: 527.013  Positive charged surface: 258.16  Negative charged surface: 268.853  Volume: 291.875
  Hydrophobic surface: 400.299  Hydrophilic surface: 126.714
 
 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.