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PUBCHEM-ZINC02766486

 MMsINC code: MMs02920211
Type: Neutral
Formula: C12H15F3N4
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)C(C)(C)C)C#N
InChI:   InChI=1/C12H15F3N4/c1-11(2,3)8-4-9(12(13,14)15)19-10(18-8)7(5-16)6-17-19/h6,8-9,18H,4H2,1-3H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.274 g/mol  logS: -2.5397  SlogP: 3.60388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185228  Sterimol/B1: 2.19306  Sterimol/B2: 4.92067  Sterimol/B3: 5.05106
  Sterimol/B4: 6.01986  Sterimol/L: 11.8824 
 
 Surface and Volume Properties
  Accessible surface: 445.394  Positive charged surface: 241.113  Negative charged surface: 204.28  Volume: 236.875
  Hydrophobic surface: 214.47  Hydrophilic surface: 230.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.