MMsINC Database Search


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MMsINC code: MMs00441294

Type: Ionized
Formula: C₁₁H₁₄ClF₃N₃+

SMILES:

Clc1cc(cnc1N1CC[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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0771 kcal/mol

Physical Properties
Molecular Weight: 280.701 g/mol	logS: -2.17859	SlogP: 1.4	Reactive groups: 0

Topological Properties
Globularity: 0.0686407	Sterimol/B1: 2.53242	Sterimol/B2: 3.65648	Sterimol/B3: 4.21933
Sterimol/B4: 4.3994	Sterimol/L: 13.9573

Surface and Volume Properties
Accessible surface: 456.065	Positive charged surface: 284.3	Negative charged surface: 171.765	Volume: 233.625
Hydrophobic surface: 286.038	Hydrophilic surface: 170.027

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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:

MMs00441292
ASINEX-ZINC05242762