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OAKWOOD-ZINC02777915

 MMsINC code: MMs02547933
Type: Neutral
Formula: C17H18F3N3O2
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)/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.344 g/mol  logS: -4.49791  SlogP: 4.9759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178737  Sterimol/B1: 3.7507  Sterimol/B2: 4.59688  Sterimol/B3: 4.6812
  Sterimol/B4: 6.79939  Sterimol/L: 13.2116 
 
 Surface and Volume Properties
  Accessible surface: 546.486  Positive charged surface: 307.365  Negative charged surface: 239.12  Volume: 306.125
  Hydrophobic surface: 292.202  Hydrophilic surface: 254.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02547934
OAKWOOD-ZINC02777915