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ENAMINE-ZINC03226750

 MMsINC code: MMs01316545
Type: Neutral
Formula: C17H13F3N4O2
SMILES:   FC(F)(F)c1nn(cc1)CC(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C17H13F3N4O2/c18-17(19,20)15-7-8-24(23-15)10-16(26)22-21-9-13-12-4-2-1-3-11(12)5-6-14(13)25/h1-9,25H,10H2,(H,22,26)/b21-9+

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Potential Energy
Epot(MMFF94)=127.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.311 g/mol  logS: -4.62004  SlogP: 3.4889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192541  Sterimol/B1: 3.16161  Sterimol/B2: 3.43716  Sterimol/B3: 3.46373
  Sterimol/B4: 6.05235  Sterimol/L: 18.3611 
 
 Surface and Volume Properties
  Accessible surface: 594.714  Positive charged surface: 286.015  Negative charged surface: 297.628  Volume: 303.125
  Hydrophobic surface: 350.797  Hydrophilic surface: 243.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01316546
ENAMINE-ZINC03226750