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MMsINC code: MMs02117018

Type: Neutral
Formula: C₁₆H₁₇FN₃+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1NCC)cccc2

InChI:

InChI=1/C16H16FN3/c1-2-18-16-19-14-9-5-6-10-15(14)20(16)11-12-7-3-4-8-13(12)17/h3-10H,2,11H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.38593 kcal/mol

Physical Properties
Molecular Weight: 270.331 g/mol	logS: -4.46249	SlogP: 3.341	Reactive groups: 0

Topological Properties
Globularity: 0.146012	Sterimol/B1: 3.14106	Sterimol/B2: 3.62483	Sterimol/B3: 3.85908
Sterimol/B4: 8.45758	Sterimol/L: 13.2359

Surface and Volume Properties
Accessible surface: 502.83	Positive charged surface: 317.076	Negative charged surface: 185.754	Volume: 268.875
Hydrophobic surface: 430.223	Hydrophilic surface: 72.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02117019
KEYORGANICS-ZINC04024754