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ENAMINE-ZINC06509846

 MMsINC code: MMs01666268
Type: Neutral
Formula: C12H15F3N4O3
SMILES:   FC(F)(F)c1nc2N(CCC)C(=O)NC(=O)c2n1CCOC
InChI:   InChI=1/C12H15F3N4O3/c1-3-4-19-8-7(9(20)17-11(19)21)18(5-6-22-2)10(16-8)12(13,14)15/h3-6H2,1-2H3,(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.628086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.271 g/mol  logS: -2.35431  SlogP: 2.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110088  Sterimol/B1: 2.53641  Sterimol/B2: 4.30667  Sterimol/B3: 4.60657
  Sterimol/B4: 6.01444  Sterimol/L: 15.2832 
 
 Surface and Volume Properties
  Accessible surface: 509.546  Positive charged surface: 320.075  Negative charged surface: 189.471  Volume: 260.625
  Hydrophobic surface: 261.726  Hydrophilic surface: 247.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01666269
ENAMINE-ZINC06509846