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MMsINC code: MMs03641861

Type: Ionized
Formula: C₁₇H₁₇FN₃+

SMILES:

Fc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncc(cc1)C

InChI:

InChI=1/C17H16FN3/c1-10-2-4-15(20-9-10)17-16-12(6-7-19-17)13-8-11(18)3-5-14(13)21-16/h2-5,8-9,17,19,21H,6-7H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8552 kcal/mol

Physical Properties
Molecular Weight: 282.342 g/mol	logS: -2.84581	SlogP: 2.31479	Reactive groups: 0

Topological Properties
Globularity: 0.101703	Sterimol/B1: 2.55832	Sterimol/B2: 3.72728	Sterimol/B3: 4.70217
Sterimol/B4: 6.92555	Sterimol/L: 14.9627

Surface and Volume Properties
Accessible surface: 517.406	Positive charged surface: 348.126	Negative charged surface: 163.977	Volume: 273.375
Hydrophobic surface: 461.516	Hydrophilic surface: 55.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03641860
PUBCHEM-ZINC06256380