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MMsINC code: MMs01947734

Type: Ionized
Formula: C₁₃H₁₅FN₃O+

SMILES:

Fc1ccc(cc1)CC(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C13H14FN3O/c14-11-3-1-10(2-4-11)7-13(18)16-6-5-12-8-15-9-17-12/h1-4,8-9H,5-7H2,(H,15,17)(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3978 kcal/mol

Physical Properties
Molecular Weight: 248.281 g/mol	logS: -2.44958	SlogP: 0.86924	Reactive groups: 0

Topological Properties
Globularity: 0.0717137	Sterimol/B1: 2.71997	Sterimol/B2: 3.31309	Sterimol/B3: 4.33587
Sterimol/B4: 4.77893	Sterimol/L: 15.1788

Surface and Volume Properties
Accessible surface: 477.989	Positive charged surface: 360.427	Negative charged surface: 117.561	Volume: 238.125
Hydrophobic surface: 361.569	Hydrophilic surface: 116.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01947733
IBS-ZINC05450983