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PUBCHEM-ZINC01027611

 MMsINC code: MMs02759835
Type: Neutral
Formula: C23H18ClN3O
SMILES:   Clc1ccc(cc1)-c1c(nn(c1\N=C\c1ccccc1O)-c1ccccc1)C
InChI:   InChI=1/C23H18ClN3O/c1-16-22(17-11-13-19(24)14-12-17)23(25-15-18-7-5-6-10-21(18)28)27(26-16)20-8-3-2-4-9-20/h2-15,28H,1H3/b25-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.87 g/mol  logS: -6.8869  SlogP: 5.95732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13177  Sterimol/B1: 3.15218  Sterimol/B2: 3.29831  Sterimol/B3: 4.53633
  Sterimol/B4: 10.1209  Sterimol/L: 14.7846 
 
 Surface and Volume Properties
  Accessible surface: 647.719  Positive charged surface: 324.047  Negative charged surface: 323.672  Volume: 368.75
  Hydrophobic surface: 601.034  Hydrophilic surface: 46.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.