MMsINC Database Search


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MMsINC code: MMs00180314

Type: Neutral
Formula: C₁₇H₁₅F₃N₃+

SMILES:

Fc1cc(F)ccc1CNc1[nH+]cc(n1C)-c1ccc(F)cc1

InChI:

InChI=1/C17H14F3N3/c1-23-16(11-2-5-13(18)6-3-11)10-22-17(23)21-9-12-4-7-14(19)8-15(12)20/h2-8,10H,9H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0389 kcal/mol

Physical Properties
Molecular Weight: 318.322 g/mol	logS: -5.30494	SlogP: 4.1612	Reactive groups: 0

Topological Properties
Globularity: 0.0632655	Sterimol/B1: 2.30686	Sterimol/B2: 3.03144	Sterimol/B3: 4.45902
Sterimol/B4: 5.55589	Sterimol/L: 17.8956

Surface and Volume Properties
Accessible surface: 552.144	Positive charged surface: 332.821	Negative charged surface: 219.323	Volume: 286.25
Hydrophobic surface: 470.61	Hydrophilic surface: 81.534

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

MMs00180315
ASINEX-ZINC00819106