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IBS-ZINC05322683

 MMsINC code: MMs01938786
Type: Neutral
Formula: C13H16FN3O
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)NCCN(C)C
InChI:   InChI=1/C13H16FN3O/c1-17(2)6-5-15-13(18)12-8-9-7-10(14)3-4-11(9)16-12/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.289 g/mol  logS: -2.1667  SlogP: 1.5984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203642  Sterimol/B1: 2.39513  Sterimol/B2: 3.30119  Sterimol/B3: 3.6799
  Sterimol/B4: 4.95219  Sterimol/L: 16.8674 
 
 Surface and Volume Properties
  Accessible surface: 487.985  Positive charged surface: 330.805  Negative charged surface: 151.81  Volume: 240.375
  Hydrophobic surface: 412.852  Hydrophilic surface: 75.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01938787
IBS-ZINC05322683