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MMsINC code: MMs02159806

Type: Tautomer
Formula: C₉H₁₃ClF₃N₃+2

SMILES:

Clc1cc(c[nH+]c1NCCC[NH3+])C(F)(F)F

InChI:

InChI=1/C9H11ClF3N3/c10-7-4-6(9(11,12)13)5-16-8(7)15-3-1-2-14/h4-5H,1-3,14H2,(H,15,16)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1311 kcal/mol

Physical Properties
Molecular Weight: 255.671 g/mol	logS: -1.86965	SlogP: 1.5283	Reactive groups: 0

Topological Properties
Globularity: 0.021676	Sterimol/B1: 2.37248	Sterimol/B2: 2.76826	Sterimol/B3: 3.94187
Sterimol/B4: 4.88016	Sterimol/L: 14.818

Surface and Volume Properties
Accessible surface: 454.932	Positive charged surface: 271.118	Negative charged surface: 183.814	Volume: 209
Hydrophobic surface: 216.999	Hydrophilic surface: 237.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02159805
MAYBRIDGE-ZINC02574891