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MDPI-ZINC04292562

 MMsINC code: MMs02186852
Type: Neutral
Formula: C17H11F3N4O3
SMILES:   FC(F)(F)C\1=NN(C(=O)/C/1=N/Nc1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C17H11F3N4O3/c18-17(19,20)14-13(15(25)24(23-14)10-6-2-1-3-7-10)22-21-12-9-5-4-8-11(12)16(26)27/h1-9,21H,(H,26,27)/b22-13-

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Potential Energy
Epot(MMFF94)=123.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.294 g/mol  logS: -5.16752  SlogP: 3.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00511474  Sterimol/B1: 2.45068  Sterimol/B2: 2.82394  Sterimol/B3: 4.15121
  Sterimol/B4: 7.7811  Sterimol/L: 16.8587 
 
 Surface and Volume Properties
  Accessible surface: 570.415  Positive charged surface: 262.674  Negative charged surface: 307.742  Volume: 301.75
  Hydrophobic surface: 335.622  Hydrophilic surface: 234.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02186853
MDPI-ZINC04292562