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CHEMDIV-ZINC06900605

 MMsINC code: MMs01058852
Type: Neutral
Formula: C21H17ClN4O3
SMILES:   Clc1cc(NC(=O)c2ccc(-n3c4ncccc4nc3)cc2)c(OC)cc1OC
InChI:   InChI=1/C21H17ClN4O3/c1-28-18-11-19(29-2)17(10-15(18)22)25-21(27)13-5-7-14(8-6-13)26-12-24-16-4-3-9-23-20(16)26/h3-12H,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=144.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.845 g/mol  logS: -6.30641  SlogP: 4.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126652  Sterimol/B1: 2.41942  Sterimol/B2: 2.76616  Sterimol/B3: 2.95706
  Sterimol/B4: 8.5311  Sterimol/L: 20.8609 
 
 Surface and Volume Properties
  Accessible surface: 665.538  Positive charged surface: 431.085  Negative charged surface: 234.453  Volume: 364.125
  Hydrophobic surface: 587.006  Hydrophilic surface: 78.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.