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APOLLO-ZINC04348106

 MMsINC code: MMs00059173
Type: Neutral
Formula: C17H14FN3O2
SMILES:   Fc1n(ncc1C(=O)Nc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C17H14FN3O2/c1-23-14-9-7-12(8-10-14)20-17(22)15-11-19-21(16(15)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=91.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.316 g/mol  logS: -4.1654  SlogP: 3.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849177  Sterimol/B1: 2.42758  Sterimol/B2: 2.81654  Sterimol/B3: 2.81672
  Sterimol/B4: 5.84991  Sterimol/L: 19.2222 
 
 Surface and Volume Properties
  Accessible surface: 554.999  Positive charged surface: 315.858  Negative charged surface: 239.142  Volume: 286.5
  Hydrophobic surface: 492.025  Hydrophilic surface: 62.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.