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IFLAB-ZINC02455218

 MMsINC code: MMs01989025
Type: Neutral
Formula: C18H12ClN3O
SMILES:   Clc1cc(-n2cc(c3c2N=CNC3=O)-c2ccccc2)ccc1
InChI:   InChI=1/C18H12ClN3O/c19-13-7-4-8-14(9-13)22-10-15(12-5-2-1-3-6-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.767 g/mol  logS: -5.72075  SlogP: 4.2009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723938  Sterimol/B1: 2.73397  Sterimol/B2: 3.38542  Sterimol/B3: 3.78635
  Sterimol/B4: 7.39194  Sterimol/L: 15.5417 
 
 Surface and Volume Properties
  Accessible surface: 543.278  Positive charged surface: 273.632  Negative charged surface: 269.647  Volume: 293.125
  Hydrophobic surface: 432.769  Hydrophilic surface: 110.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.