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IBS-ZINC00508162

MMsINC code: MMs01743113

Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1ccccc1C(=O)NC(C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H14ClN3O/c1-10(15-19-13-8-4-5-9-14(13)20-15)18-16(21)11-6-2-3-7-12(11)17/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.61193  SlogP: 3.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432187  Sterimol/B1: 2.18928  Sterimol/B2: 2.35008  Sterimol/B3: 4.64045
  Sterimol/B4: 7.04104  Sterimol/L: 16.2135 
 
 Surface and Volume Properties
  Accessible surface: 535.041  Positive charged surface: 283.772  Negative charged surface: 251.269  Volume: 275.625
  Hydrophobic surface: 453.02  Hydrophilic surface: 82.021
 
 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.