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MMsINC code: MMs00941729

Type: Tautomer
Formula: C₁₇H₁₄ClF₂N₃

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(F)cc1F

InChI:

InChI=1/C17H14ClF2N3/c1-23-16(11-2-5-13(18)6-3-11)10-22-17(23)21-9-12-4-7-14(19)8-15(12)20/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.003 kcal/mol

Physical Properties
Molecular Weight: 333.769 g/mol	logS: -5.76864	SlogP: 5.2564	Reactive groups: 0

Topological Properties
Globularity: 0.0434719	Sterimol/B1: 2.35724	Sterimol/B2: 3.62658	Sterimol/B3: 3.74254
Sterimol/B4: 5.93436	Sterimol/L: 18.8292

Surface and Volume Properties
Accessible surface: 559.005	Positive charged surface: 293.528	Negative charged surface: 265.477	Volume: 294.375
Hydrophobic surface: 520.367	Hydrophilic surface: 38.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00941728
CHEMDIV-ZINC04678460