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MMsINC code: MMs00094125

Type: Ionized
Formula: C₁₂H₁₇FN₃O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(=O)N)cc1

InChI:

InChI=1/C12H16FN3O/c13-10-1-3-11(4-2-10)16-7-5-15(6-8-16)9-12(14)17/h1-4H,5-9H2,(H2,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8432 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -1.90817	SlogP: -0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0631849	Sterimol/B1: 2.7007	Sterimol/B2: 2.89874	Sterimol/B3: 3.77451
Sterimol/B4: 5.08961	Sterimol/L: 15.3306

Surface and Volume Properties
Accessible surface: 457.989	Positive charged surface: 321.071	Negative charged surface: 136.918	Volume: 231.25
Hydrophobic surface: 319.998	Hydrophilic surface: 137.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00094124
ASINEX-ZINC00224534