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PUBCHEM-ZINC04739684

 MMsINC code: MMs03164461
Type: Neutral
Formula: C20H14Cl2N4O2
SMILES:   Clc1ccccc1CNc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1occc1
InChI:   InChI=1/C20H14Cl2N4O2/c21-15-9-7-13(8-10-15)19(27)26-20(23-12-14-4-1-2-5-16(14)22)24-18(25-26)17-6-3-11-28-17/h1-11H,12H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.264 g/mol  logS: -7.92039  SlogP: 5.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443595  Sterimol/B1: 2.41269  Sterimol/B2: 5.90793  Sterimol/B3: 6.79335
  Sterimol/B4: 7.91102  Sterimol/L: 16.8602 
 
 Surface and Volume Properties
  Accessible surface: 666.647  Positive charged surface: 286.252  Negative charged surface: 380.395  Volume: 356.125
  Hydrophobic surface: 579.807  Hydrophilic surface: 86.84
 
 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.