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IBS-ZINC05271711

 MMsINC code: MMs01936475
Type: Neutral
Formula: C14H16FN3O
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.3 g/mol  logS: -2.20955  SlogP: 1.6946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064872  Sterimol/B1: 2.53777  Sterimol/B2: 2.56248  Sterimol/B3: 4.13267
  Sterimol/B4: 5.97927  Sterimol/L: 15.1597 
 
 Surface and Volume Properties
  Accessible surface: 476.507  Positive charged surface: 322.18  Negative charged surface: 148.614  Volume: 243.125
  Hydrophobic surface: 424.417  Hydrophilic surface: 52.09
 
 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


MMs01936476
IBS-ZINC05271711