MMsINC Database Search


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MMsINC code: MMs01079145

Type: Neutral
Formula: C₁₇H₁₆FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C17H16FN2O/c1-12-19(2)15-5-3-4-6-16(15)20(12)11-17(21)13-7-9-14(18)10-8-13/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1262 kcal/mol

Physical Properties
Molecular Weight: 283.326 g/mol	logS: -3.95473	SlogP: 3.42182	Reactive groups: 0

Topological Properties
Globularity: 0.0876106	Sterimol/B1: 2.18962	Sterimol/B2: 3.16501	Sterimol/B3: 4.25311
Sterimol/B4: 8.32359	Sterimol/L: 14.9252

Surface and Volume Properties
Accessible surface: 514.956	Positive charged surface: 303.986	Negative charged surface: 210.97	Volume: 274.5
Hydrophobic surface: 452.826	Hydrophilic surface: 62.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.