MMsINC Database Search


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MMsINC code: MMs00173576

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(=O)c2cccnc2)c(N2CCCC2)cc1

InChI:

InChI=1/C17H16F3N3O/c18-17(19,20)13-5-6-15(23-8-1-2-9-23)14(10-13)22-16(24)12-4-3-7-21-11-12/h3-7,10-11H,1-2,8-9H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.819 kcal/mol

Physical Properties
Molecular Weight: 335.329 g/mol	logS: -3.63307	SlogP: 4.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0687314	Sterimol/B1: 3.20471	Sterimol/B2: 3.52835	Sterimol/B3: 4.86643
Sterimol/B4: 6.89654	Sterimol/L: 14.0774

Surface and Volume Properties
Accessible surface: 550.968	Positive charged surface: 328.193	Negative charged surface: 222.775	Volume: 292.5
Hydrophobic surface: 387.534	Hydrophilic surface: 163.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.