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ENAMINE-ZINC04485290

 MMsINC code: MMs01541551
Type: Neutral
Formula: C16H12F2N3O3+
SMILES:   Fc1cc(NC(=O)COC(=O)c2[nH+]c3n(c2)C=CC=C3)ccc1F
InChI:   InChI=1/C16H11F2N3O3/c17-11-5-4-10(7-12(11)18)19-15(22)9-24-16(23)13-8-21-6-2-1-3-14(21)20-13/h1-8H,9H2,(H,19,22)/p+1

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Potential Energy
Epot(MMFF94)=51.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.286 g/mol  logS: -3.71237  SlogP: 1.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00196391  Sterimol/B1: 2.3844  Sterimol/B2: 2.38814  Sterimol/B3: 2.74457
  Sterimol/B4: 6.86893  Sterimol/L: 18.8199 
 
 Surface and Volume Properties
  Accessible surface: 562.126  Positive charged surface: 331.825  Negative charged surface: 230.301  Volume: 282.875
  Hydrophobic surface: 396.867  Hydrophilic surface: 165.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01541552
ENAMINE-ZINC04485290