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PUBCHEM-ZINC02181157

 MMsINC code: MMs02882257
Type: Neutral
Formula: C24H17ClN4O
SMILES:   Clc1nnc(c2c1nn(c2-c1ccccc1)-c1cc(OC)ccc1)-c1ccccc1
InChI:   InChI=1/C24H17ClN4O/c1-30-19-14-8-13-18(15-19)29-23(17-11-6-3-7-12-17)20-21(16-9-4-2-5-10-16)26-27-24(25)22(20)28-29/h2-15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.88 g/mol  logS: -8.00644  SlogP: 5.8115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06164  Sterimol/B1: 2.85069  Sterimol/B2: 3.74026  Sterimol/B3: 5.70729
  Sterimol/B4: 8.01201  Sterimol/L: 16.9833 
 
 Surface and Volume Properties
  Accessible surface: 620.639  Positive charged surface: 336.06  Negative charged surface: 278.477  Volume: 379.5
  Hydrophobic surface: 536.89  Hydrophilic surface: 83.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.