MMsINC Database Search


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MMsINC code: MMs00545447

Type: Neutral
Formula: C₁₆H₁₆F₃N₃O

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C(\C)/c1ccc(OCC)cc1

InChI:

InChI=1/C16H16F3N3O/c1-3-23-14-7-4-12(5-8-14)11(2)21-22-15-9-6-13(10-20-15)16(17,18)19/h4-10H,3H2,1-2H3,(H,20,22)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9689 kcal/mol

Physical Properties
Molecular Weight: 323.318 g/mol	logS: -3.80033	SlogP: 4.6467	Reactive groups: 0

Topological Properties
Globularity: 0.00815737	Sterimol/B1: 2.37603	Sterimol/B2: 2.81363	Sterimol/B3: 3.16221
Sterimol/B4: 6.13859	Sterimol/L: 19.3161

Surface and Volume Properties
Accessible surface: 578.381	Positive charged surface: 313.753	Negative charged surface: 264.628	Volume: 289.125
Hydrophobic surface: 401.827	Hydrophilic surface: 176.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.