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KEYORGANICS-ZINC04025214

 MMsINC code: MMs02117375
Type: Neutral
Formula: C17H19ClF3N3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C1CCN(CC1)CC(O)C(F)(F)F
InChI:   InChI=1/C17H19ClF3N3O/c18-13-3-1-11(2-4-13)14-9-15(23-22-14)12-5-7-24(8-6-12)10-16(25)17(19,20)21/h1-4,9,12,16,25H,5-8,10H2,(H,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=79.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.806 g/mol  logS: -4.34362  SlogP: 4.2526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454242  Sterimol/B1: 2.70206  Sterimol/B2: 2.84386  Sterimol/B3: 4.34485
  Sterimol/B4: 4.9893  Sterimol/L: 19.9517 
 
 Surface and Volume Properties
  Accessible surface: 595.921  Positive charged surface: 304.822  Negative charged surface: 291.099  Volume: 320.875
  Hydrophobic surface: 403.447  Hydrophilic surface: 192.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02117376
KEYORGANICS-ZINC04025214