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OAKWOOD-ZINC02534245

 MMsINC code: MMs02544920
Type: Ionized
Formula: C17H17F3N3O2-
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C(C)C)C(=O)[O-]
InChI:   InChI=1/C17H18F3N3O2/c1-9(2)10-3-5-11(6-4-10)13-7-14(17(18,19)20)23-15(22-13)12(8-21-23)16(24)25/h3-6,8-9,13-14,22H,7H2,1-2H3,(H,24,25)/p-1/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=43.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.336 g/mol  logS: -4.75836  SlogP: 3.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781669  Sterimol/B1: 3.61716  Sterimol/B2: 3.96047  Sterimol/B3: 4.50701
  Sterimol/B4: 6.66894  Sterimol/L: 15.4202 
 
 Surface and Volume Properties
  Accessible surface: 566.414  Positive charged surface: 303.401  Negative charged surface: 263.013  Volume: 305.875
  Hydrophobic surface: 327.437  Hydrophilic surface: 238.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02544919
OAKWOOD-ZINC02534245