MMsINC Database Search


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MMsINC code: MMs02611012

Type: Neutral
Formula: C₂₂H₁₉F₃N₄

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)C

InChI:

InChI=1/C22H19F3N4/c1-14-28-20(15-5-4-6-17(11-15)22(23,24)25)12-21(29-14)26-10-9-16-13-27-19-8-3-2-7-18(16)19/h2-8,11-13,27H,9-10H2,1H3,(H,26,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6123 kcal/mol

Physical Properties
Molecular Weight: 396.416 g/mol	logS: -5.95875	SlogP: 5.91819	Reactive groups: 0

Topological Properties
Globularity: 0.0767107	Sterimol/B1: 2.25548	Sterimol/B2: 4.26684	Sterimol/B3: 4.97696
Sterimol/B4: 9.80322	Sterimol/L: 16.972

Surface and Volume Properties
Accessible surface: 670.888	Positive charged surface: 347.211	Negative charged surface: 313.736	Volume: 366.5
Hydrophobic surface: 453.883	Hydrophilic surface: 217.005

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.