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CHEMBRIDGE-ZINC01124793

 MMsINC code: MMs00665499
Type: Neutral
Formula: C19H16ClN5O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H16ClN5O/c1-26-16-8-2-13(3-9-16)10-21-18-17-11-24-25(19(17)23-12-22-18)15-6-4-14(20)5-7-15/h2-9,11-12H,10H2,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.824 g/mol  logS: -5.71312  SlogP: 4.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371563  Sterimol/B1: 2.38777  Sterimol/B2: 2.63046  Sterimol/B3: 4.86271
  Sterimol/B4: 6.46645  Sterimol/L: 21.563 
 
 Surface and Volume Properties
  Accessible surface: 634.292  Positive charged surface: 388.968  Negative charged surface: 239.814  Volume: 332.75
  Hydrophobic surface: 543.78  Hydrophilic surface: 90.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.