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CHEMDIV-ZINC02602324

 MMsINC code: MMs00883581
Type: Neutral
Formula: C15H16FN3O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C15H16FN3O2/c1-18-6-8-19(9-7-18)15(20)13-10-14(21-17-13)11-2-4-12(16)5-3-11/h2-5,10H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.31 g/mol  logS: -2.96118  SlogP: 1.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029069  Sterimol/B1: 2.54969  Sterimol/B2: 2.7174  Sterimol/B3: 3.96146
  Sterimol/B4: 5.39116  Sterimol/L: 17.5116 
 
 Surface and Volume Properties
  Accessible surface: 509.59  Positive charged surface: 339.828  Negative charged surface: 169.762  Volume: 264.625
  Hydrophobic surface: 453.16  Hydrophilic surface: 56.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00883582
CHEMDIV-ZINC02602324