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IBS-ZINC05343087

 MMsINC code: MMs01940465
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2cc(C)c(cc2)C)c(O)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-10-3-5-13(7-11(10)2)20-18(24)16-9-15(21-22-16)14-8-12(19)4-6-17(14)23/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)=83.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.65919  SlogP: 4.30484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154993  Sterimol/B1: 2.71155  Sterimol/B2: 3.25533  Sterimol/B3: 4.38507
  Sterimol/B4: 5.32586  Sterimol/L: 18.6991 
 
 Surface and Volume Properties
  Accessible surface: 595.744  Positive charged surface: 308.794  Negative charged surface: 286.95  Volume: 312.125
  Hydrophobic surface: 455.231  Hydrophilic surface: 140.513
 
 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.