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ASINEX-ZINC04966746

 MMsINC code: MMs00415556
Type: Neutral
Formula: C17H16ClF3N6O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2NCC1OCCC1)C(F)(F)F
InChI:   InChI=1/C17H16ClF3N6O/c18-12-6-2-1-4-10(12)9-27-15-13(25-26-27)14(22-8-11-5-3-7-28-11)23-16(24-15)17(19,20)21/h1-2,4,6,11H,3,5,7-9H2,(H,22,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.803 g/mol  logS: -4.91133  SlogP: 4.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656573  Sterimol/B1: 2.84535  Sterimol/B2: 5.0371  Sterimol/B3: 5.16609
  Sterimol/B4: 5.90245  Sterimol/L: 17.5441 
 
 Surface and Volume Properties
  Accessible surface: 632.057  Positive charged surface: 341.532  Negative charged surface: 290.526  Volume: 336.25
  Hydrophobic surface: 421.054  Hydrophilic surface: 211.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.