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NCID-ZINC05479250

 MMsINC code: MMs02465124
Type: Neutral
Formula: C20H16Cl2N4
SMILES:   Clc1ccc(cc1)-c1[nH]nc(-c2n[nH]c(-c3ccc(Cl)cc3)c2C)c1C
InChI:   InChI=1/C20H16Cl2N4/c1-11-17(13-3-7-15(21)8-4-13)23-25-19(11)20-12(2)18(24-26-20)14-5-9-16(22)10-6-14/h3-10H,1-2H3,(H,23,25)(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.282 g/mol  logS: -7.20082  SlogP: 6.05744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296652  Sterimol/B1: 2.16551  Sterimol/B2: 2.99885  Sterimol/B3: 3.01482
  Sterimol/B4: 5.82937  Sterimol/L: 21.6593 
 
 Surface and Volume Properties
  Accessible surface: 623.968  Positive charged surface: 292.284  Negative charged surface: 331.684  Volume: 347.375
  Hydrophobic surface: 519.981  Hydrophilic surface: 103.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.