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ENAMINE-ZINC03394940

 MMsINC code: MMs01416239
Type: Neutral
Formula: C17H11F2N4O3-
SMILES:   FC(F)Oc1cc(ccc1)-c1nn(cc1\C=C(/C#N)\C(=O)[O-])CCC#N
InChI:   InChI=1/C17H12F2N4O3/c18-17(19)26-14-4-1-3-11(8-14)15-13(7-12(9-21)16(24)25)10-23(22-15)6-2-5-20/h1,3-4,7-8,10,17H,2,6H2,(H,24,25)/p-1/b12-7+

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Potential Energy
Epot(MMFF94)=32.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.296 g/mol  logS: -3.62628  SlogP: 2.40837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782965  Sterimol/B1: 2.23239  Sterimol/B2: 4.40577  Sterimol/B3: 6.70648
  Sterimol/B4: 7.34123  Sterimol/L: 14.8384 
 
 Surface and Volume Properties
  Accessible surface: 594.57  Positive charged surface: 286.249  Negative charged surface: 308.321  Volume: 305.25
  Hydrophobic surface: 252.827  Hydrophilic surface: 341.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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


MMs01416240
ENAMINE-ZINC03394940