MMsINC Database Search


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

MMsINC code: MMs02471990

Type: Ionized
Formula: C₁₇H₁₈FN₄O+

SMILES:

Fc1c2nc3c(nc2ccc1)cccc3C(=O)NCC[NH+](C)C

InChI:

InChI=1/C17H17FN4O/c1-22(2)10-9-19-17(23)11-5-3-7-13-15(11)21-16-12(18)6-4-8-14(16)20-13/h3-8H,9-10H2,1-2H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.748 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -2.81417	SlogP: 0.7964	Reactive groups: 0

Topological Properties
Globularity: 0.0446504	Sterimol/B1: 2.24575	Sterimol/B2: 4.80799	Sterimol/B3: 5.04704
Sterimol/B4: 7.26384	Sterimol/L: 15.2588

Surface and Volume Properties
Accessible surface: 554.068	Positive charged surface: 386.596	Negative charged surface: 167.472	Volume: 298.125
Hydrophobic surface: 420.283	Hydrophilic surface: 133.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02471989
NCID-ZINC05541376