MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01815102

Type: Neutral
Formula: C₁₅H₁₉FN₅+

SMILES:

Fc1cc2c3ncnc(NCCC[NH+](C)C)c3[nH]c2cc1

InChI:

InChI=1/C15H18FN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.177 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -2.87109	SlogP: 1.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0182155	Sterimol/B1: 2.39567	Sterimol/B2: 3.06246	Sterimol/B3: 3.8332
Sterimol/B4: 7.08224	Sterimol/L: 18.1976

Surface and Volume Properties
Accessible surface: 550.617	Positive charged surface: 410.816	Negative charged surface: 134.472	Volume: 281
Hydrophobic surface: 387.942	Hydrophilic surface: 162.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules

MMs01815103
IBS-ZINC02250042