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PUBCHEM-ZINC02553170

 MMsINC code: MMs02900000
Type: Neutral
Formula: C25H19Cl2N5O3
SMILES:   Clc1c(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OC)cc2)-c2ccccc2)cccc1
Cl
InChI:   InChI=1/C25H19Cl2N5O3/c1-35-19-12-10-16(11-13-19)23-17(15-32(31-23)18-6-3-2-4-7-18)14-28-30-25(34)24(33)29-21-9-5-8-20(26)22(21)27/h2-15H,1H3,(H,29,33)(H,30,34)/b28-14+

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Potential Energy
Epot(MMFF94)=169.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.365 g/mol  logS: -7.83473  SlogP: 4.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172334  Sterimol/B1: 2.36352  Sterimol/B2: 2.51106  Sterimol/B3: 4.51163
  Sterimol/B4: 9.77788  Sterimol/L: 23.0845 
 
 Surface and Volume Properties
  Accessible surface: 776.433  Positive charged surface: 398.396  Negative charged surface: 378.037  Volume: 446
  Hydrophobic surface: 641.734  Hydrophilic surface: 134.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.