MMsINC Database Search


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MMsINC code: MMs00180263

Type: Neutral
Formula: C₁₇H₁₇FN₃+

SMILES:

Fc1ccc(cc1)CNc1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16FN3/c1-21-16(14-5-3-2-4-6-14)12-20-17(21)19-11-13-7-9-15(18)10-8-13/h2-10,12H,11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9227 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -4.71498	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0617768	Sterimol/B1: 2.39269	Sterimol/B2: 2.875	Sterimol/B3: 4.47979
Sterimol/B4: 5.49274	Sterimol/L: 17.6163

Surface and Volume Properties
Accessible surface: 541.57	Positive charged surface: 356.974	Negative charged surface: 184.596	Volume: 281.75
Hydrophobic surface: 460.589	Hydrophilic surface: 80.981

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:

Ions/Tautomers related molecules

MMs00180264
ASINEX-ZINC00819065