MMsINC Database Search


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MMsINC code: MMs00397637

Type: Tautomer
Formula: C₁₉H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc2nnn(c2cc1)C1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H19F3N4/c20-19(21,22)15-6-7-18-17(12-15)23-24-26(18)16-8-10-25(11-9-16)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8342 kcal/mol

Physical Properties
Molecular Weight: 360.383 g/mol	logS: -4.32539	SlogP: 4.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0731231	Sterimol/B1: 2.52358	Sterimol/B2: 3.85312	Sterimol/B3: 4.03837
Sterimol/B4: 6.12529	Sterimol/L: 18.1186

Surface and Volume Properties
Accessible surface: 592.706	Positive charged surface: 303.101	Negative charged surface: 289.605	Volume: 323.875
Hydrophobic surface: 432.334	Hydrophilic surface: 160.372

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

search links for this molecule:

Parent related molecule:

MMs00397636
ASINEX-ZINC04895255