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KEYORGANICS-ZINC04024428

 MMsINC code: MMs02116772
Type: Neutral
Formula: C9H14F3N3O
SMILES:   FC(F)(F)C(O)CNCCCn1ccnc1
InChI:   InChI=1/C9H14F3N3O/c10-9(11,12)8(16)6-13-2-1-4-15-5-3-14-7-15/h3,5,7-8,13,16H,1-2,4,6H2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.225 g/mol  logS: -0.73227  SlogP: 1.4723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053623  Sterimol/B1: 2.5796  Sterimol/B2: 2.78252  Sterimol/B3: 3.5906
  Sterimol/B4: 4.25168  Sterimol/L: 15.2418 
 
 Surface and Volume Properties
  Accessible surface: 450.051  Positive charged surface: 289.18  Negative charged surface: 160.871  Volume: 207.125
  Hydrophobic surface: 255.808  Hydrophilic surface: 194.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02116773
KEYORGANICS-ZINC04024428