MMsINC Database Search


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MMsINC code: MMs01407404

Type: Tautomer
Formula: C₁₃H₁₀Cl₂F₃N₂+

SMILES:

Clc1cc(c[nH+]c1NCc1cc(Cl)ccc1)C(F)(F)F

InChI:

InChI=1/C13H9Cl2F3N2/c14-10-3-1-2-8(4-10)6-19-12-11(15)5-9(7-20-12)13(16,17)18/h1-5,7H,6H2,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9453 kcal/mol

Physical Properties
Molecular Weight: 322.137 g/mol	logS: -4.5031	SlogP: 5.0163	Reactive groups: 0

Topological Properties
Globularity: 0.0732637	Sterimol/B1: 2.48997	Sterimol/B2: 3.96911	Sterimol/B3: 4.49059
Sterimol/B4: 5.889	Sterimol/L: 15.2699

Surface and Volume Properties
Accessible surface: 512.102	Positive charged surface: 198.698	Negative charged surface: 313.405	Volume: 253.625
Hydrophobic surface: 360.253	Hydrophilic surface: 151.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01407403
ENAMINE-ZINC03381796