MMsINC Database Search


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MMsINC code: MMs03592432

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccccc1CC\N=C\c1c2c([nH]c1O)cccc2

InChI:

InChI=1/C17H15FN2O/c18-15-7-3-1-5-12(15)9-10-19-11-14-13-6-2-4-8-16(13)20-17(14)21/h1-8,11,20-21H,9-10H2/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6043 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -3.84932	SlogP: 3.67417	Reactive groups: 0

Topological Properties
Globularity: 0.0169165	Sterimol/B1: 2.71735	Sterimol/B2: 3.21314	Sterimol/B3: 4.15759
Sterimol/B4: 5.17068	Sterimol/L: 17.3564

Surface and Volume Properties
Accessible surface: 536.352	Positive charged surface: 302.213	Negative charged surface: 228.297	Volume: 271.25
Hydrophobic surface: 451.464	Hydrophilic surface: 84.888

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: no related molecules available.