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PUBCHEM-ZINC06582479

 MMsINC code: MMs03808242
Type: Neutral
Formula: C23H15ClN4O2
SMILES:   Clc1cc2c([nH]c(C(=O)N=Nc3c4c([nH]c3O)cccc4)c2-c2ccccc2)cc1
InChI:   InChI=1/C23H15ClN4O2/c24-14-10-11-18-16(12-14)19(13-6-2-1-3-7-13)21(25-18)23(30)28-27-20-15-8-4-5-9-17(15)26-22(20)29/h1-12,25-26,29H/b28-27+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.852 g/mol  logS: -7.45173  SlogP: 6.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230225  Sterimol/B1: 2.53528  Sterimol/B2: 3.4079  Sterimol/B3: 3.46651
  Sterimol/B4: 10.1796  Sterimol/L: 19.321 
 
 Surface and Volume Properties
  Accessible surface: 671.106  Positive charged surface: 316.903  Negative charged surface: 344.702  Volume: 370.375
  Hydrophobic surface: 561.953  Hydrophilic surface: 109.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.