MMsINC Database Search


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MMsINC code: MMs00441292

Type: Neutral
Formula: C₁₁H₁₅ClF₃N₃+2

SMILES:

Clc1cc(c[nH+]c1N1CC[NH+](CC1)C)C(F)(F)F

InChI:

InChI=1/C11H13ClF3N3/c1-17-2-4-18(5-3-17)10-9(12)6-8(7-16-10)11(13,14)15/h6-7H,2-5H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7442 kcal/mol

Physical Properties
Molecular Weight: 281.709 g/mol	logS: -2.1542	SlogP: 0.8191	Reactive groups: 0

Topological Properties
Globularity: 0.078737	Sterimol/B1: 2.69897	Sterimol/B2: 3.93077	Sterimol/B3: 4.217
Sterimol/B4: 4.22433	Sterimol/L: 13.9306

Surface and Volume Properties
Accessible surface: 459.16	Positive charged surface: 293.988	Negative charged surface: 165.172	Volume: 238.875
Hydrophobic surface: 263.762	Hydrophilic surface: 195.398

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

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Ions/Tautomers related molecules

MMs00441294
ASINEX-ZINC05242762