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CHEMBRIDGE-ZINC01188675

 MMsINC code: MMs00684146
Type: Neutral
Formula: C23H17ClN4O2
SMILES:   Clc1ccccc1C(=O)Nc1n(ncc1C(=O)Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17ClN4O2/c24-20-14-8-7-13-18(20)22(29)27-21-19(23(30)26-16-9-3-1-4-10-16)15-25-28(21)17-11-5-2-6-12-17/h1-15H,(H,26,30)(H,27,29)

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Potential Energy
Epot(MMFF94)=150.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.868 g/mol  logS: -6.52432  SlogP: 5.0303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489999  Sterimol/B1: 3.37166  Sterimol/B2: 4.3351  Sterimol/B3: 6.20076
  Sterimol/B4: 6.50599  Sterimol/L: 17.1126 
 
 Surface and Volume Properties
  Accessible surface: 661.974  Positive charged surface: 344.836  Negative charged surface: 317.138  Volume: 377.375
  Hydrophobic surface: 600.85  Hydrophilic surface: 61.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.