MMsINC Database Search


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MMsINC code: MMs02610993

Type: Neutral
Formula: C₁₆H₁₈F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(N(CC)CC)c1)C

InChI:

InChI=1/C16H18F3N3/c1-4-22(5-2)15-10-14(20-11(3)21-15)12-7-6-8-13(9-12)16(17,18)19/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1239 kcal/mol

Physical Properties
Molecular Weight: 309.335 g/mol	logS: -4.62485	SlogP: 4.62852	Reactive groups: 0

Topological Properties
Globularity: 0.0476241	Sterimol/B1: 2.10432	Sterimol/B2: 2.55222	Sterimol/B3: 4.31336
Sterimol/B4: 8.39327	Sterimol/L: 15.3991

Surface and Volume Properties
Accessible surface: 546.418	Positive charged surface: 298.452	Negative charged surface: 242.215	Volume: 287.125
Hydrophobic surface: 354.736	Hydrophilic surface: 191.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.