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IBS-ZINC05450983

 MMsINC code: MMs01947733
Type: Neutral
Formula: C13H14FN3O
SMILES:   Fc1ccc(cc1)CC(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C13H14FN3O/c14-11-3-1-10(2-4-11)7-13(18)16-6-5-12-8-15-9-17-12/h1-4,8-9H,5-7H2,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.273 g/mol  logS: -2.47397  SlogP: 1.45014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689942  Sterimol/B1: 2.63679  Sterimol/B2: 3.23856  Sterimol/B3: 3.58219
  Sterimol/B4: 4.81982  Sterimol/L: 16.2263 
 
 Surface and Volume Properties
  Accessible surface: 490.374  Positive charged surface: 343.567  Negative charged surface: 146.807  Volume: 232.75
  Hydrophobic surface: 396.683  Hydrophilic surface: 93.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01947734
IBS-ZINC05450983