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PUBCHEM-ZINC02522179

 MMsINC code: MMs02893268
Type: Neutral
Formula: C14H10FN3O2
SMILES:   Fc1ccccc1-n1ncc(C(=O)c2occc2)c1N
InChI:   InChI=1/C14H10FN3O2/c15-10-4-1-2-5-11(10)18-14(16)9(8-17-18)13(19)12-6-3-7-20-12/h1-8H,16H2

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Potential Energy
Epot(MMFF94)=88.8687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.251 g/mol  logS: -3.69029  SlogP: 2.4176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234843  Sterimol/B1: 2.11145  Sterimol/B2: 3.12884  Sterimol/B3: 3.37189
  Sterimol/B4: 4.61255  Sterimol/L: 16.1479 
 
 Surface and Volume Properties
  Accessible surface: 469.362  Positive charged surface: 241.351  Negative charged surface: 228.011  Volume: 238.5
  Hydrophobic surface: 382.916  Hydrophilic surface: 86.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.