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PUBCHEM-ZINC05691023

 MMsINC code: MMs03350731
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)NCc2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-11-2-4-12(5-3-11)10-20-18(24)16-9-15(21-22-16)14-8-13(19)6-7-17(14)23/h2-9,23H,10H2,1H3,(H,20,24)(H,21,22)

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Potential Energy
Epot(MMFF94)=52.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.12931  SlogP: 3.94052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277459  Sterimol/B1: 2.93209  Sterimol/B2: 3.58214  Sterimol/B3: 3.70068
  Sterimol/B4: 5.9169  Sterimol/L: 19.6225 
 
 Surface and Volume Properties
  Accessible surface: 612.054  Positive charged surface: 319.913  Negative charged surface: 292.142  Volume: 315.625
  Hydrophobic surface: 459.737  Hydrophilic surface: 152.317
 
 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.