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MAYBRIDGE-ZINC01039157

 MMsINC code: MMs02153076
Type: Neutral
Formula: C19H16ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=O)C2Cc3c(C2)cccc3)c1
InChI:   InChI=1/C19H16ClN3O/c20-16-7-5-12(6-8-16)17-11-18(23-22-17)21-19(24)15-9-13-3-1-2-4-14(13)10-15/h1-8,11,15H,9-10H2,(H2,21,22,23,24)

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Potential Energy
Epot(MMFF94)=83.0191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.81 g/mol  logS: -5.23346  SlogP: 4.08354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283182  Sterimol/B1: 2.89398  Sterimol/B2: 3.23836  Sterimol/B3: 3.81836
  Sterimol/B4: 6.39971  Sterimol/L: 19.1138 
 
 Surface and Volume Properties
  Accessible surface: 593.738  Positive charged surface: 304.879  Negative charged surface: 288.859  Volume: 311.875
  Hydrophobic surface: 496.088  Hydrophilic surface: 97.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.