MMsINC Database Search


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MMsINC code: MMs00596144

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccc(OC)cc1)N1CCCC1

InChI:

InChI=1/C16H16F3N3O/c1-23-12-6-4-11(5-7-12)13-10-14(16(17,18)19)21-15(20-13)22-8-2-3-9-22/h4-7,10H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.618 kcal/mol

Physical Properties
Molecular Weight: 323.318 g/mol	logS: -5.0243	SlogP: 4.0827	Reactive groups: 0

Topological Properties
Globularity: 0.0271977	Sterimol/B1: 2.79011	Sterimol/B2: 3.38762	Sterimol/B3: 3.87808
Sterimol/B4: 6.55303	Sterimol/L: 16.7436

Surface and Volume Properties
Accessible surface: 549.31	Positive charged surface: 327.058	Negative charged surface: 216.717	Volume: 284.375
Hydrophobic surface: 395.957	Hydrophilic surface: 153.353

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

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Ions/Tautomers related molecules: no related molecules available.