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MMsINC code: MMs00270582

Type: Ionized
Formula: C₁₃H₁₇FN₃+

SMILES:

Fc1ccc(cc1)C[NH2+]CCCn1ccnc1

InChI:

InChI=1/C13H16FN3/c14-13-4-2-12(3-5-13)10-15-6-1-8-17-9-7-16-11-17/h2-5,7,9,11,15H,1,6,8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.413 kcal/mol

Physical Properties
Molecular Weight: 234.298 g/mol	logS: -1.89031	SlogP: 1.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0786467	Sterimol/B1: 2.49351	Sterimol/B2: 3.43217	Sterimol/B3: 3.46031
Sterimol/B4: 4.85295	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 495.849	Positive charged surface: 350.301	Negative charged surface: 145.548	Volume: 241.125
Hydrophobic surface: 423.631	Hydrophilic surface: 72.218

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00270580
ASINEX-ZINC02380307