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CHEMBLOCK-ZINC00718802

 MMsINC code: MMs00508537
Type: Neutral
Formula: C16H21ClF2N6O
SMILES:   ClC(F)(F)Oc1ccc(Nc2nc(nc(n2)NC(C)(C)C)N(C)C)cc1
InChI:   InChI=1/C16H21ClF2N6O/c1-15(2,3)24-13-21-12(22-14(23-13)25(4)5)20-10-6-8-11(9-7-10)26-16(17,18)19/h6-9H,1-5H3,(H2,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=4.22572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.834 g/mol  logS: -6.21216  SlogP: 4.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054915  Sterimol/B1: 2.40725  Sterimol/B2: 3.2819  Sterimol/B3: 4.82421
  Sterimol/B4: 8.07289  Sterimol/L: 18.3093 
 
 Surface and Volume Properties
  Accessible surface: 626.417  Positive charged surface: 383.563  Negative charged surface: 242.854  Volume: 342.125
  Hydrophobic surface: 369.419  Hydrophilic surface: 256.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.