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CHEMBRIDGE-ZINC04248180

 MMsINC code: MMs00766643
Type: Neutral
Formula: C21H16ClN3O2
SMILES:   Clc1ccccc1C(=O)N1N=C(CC1c1ccccc1O)c1cccnc1
InChI:   InChI=1/C21H16ClN3O2/c22-17-9-3-1-7-15(17)21(27)25-19(16-8-2-4-10-20(16)26)12-18(24-25)14-6-5-11-23-13-14/h1-11,13,19,26H,12H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=132.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.831 g/mol  logS: -4.64382  SlogP: 4.5276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127582  Sterimol/B1: 2.37538  Sterimol/B2: 5.49381  Sterimol/B3: 5.62781
  Sterimol/B4: 7.81037  Sterimol/L: 13.8431 
 
 Surface and Volume Properties
  Accessible surface: 602.613  Positive charged surface: 336.408  Negative charged surface: 266.205  Volume: 343.125
  Hydrophobic surface: 514.817  Hydrophilic surface: 87.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.