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IBS-ZINC05340330

 MMsINC code: MMs01939893
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccccc1NC(=O)c1[nH]nc(c1)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C18H16ClN3O2/c1-10-7-11(2)17(23)12(8-10)15-9-16(22-21-15)18(24)20-14-6-4-3-5-13(14)19/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.34574  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110588  Sterimol/B1: 2.03098  Sterimol/B2: 2.74429  Sterimol/B3: 3.01036
  Sterimol/B4: 7.63549  Sterimol/L: 18.2366 
 
 Surface and Volume Properties
  Accessible surface: 585.032  Positive charged surface: 313.969  Negative charged surface: 271.063  Volume: 312.625
  Hydrophobic surface: 464.12  Hydrophilic surface: 120.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.