MMsINC Database Search


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

MMsINC code: MMs02096799

Type: Neutral
Formula: C₁₇H₁₆FN₃O₂

SMILES:

Fc1ccccc1CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C17H16FN3O2/c1-22-15-7-12-14(8-16(15)23-2)20-10-21-17(12)19-9-11-5-3-4-6-13(11)18/h3-8,10H,9H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.367 kcal/mol

Physical Properties
Molecular Weight: 313.332 g/mol	logS: -4.40578	SlogP: 3.6646	Reactive groups: 0

Topological Properties
Globularity: 0.0501602	Sterimol/B1: 2.56182	Sterimol/B2: 3.39579	Sterimol/B3: 3.94715
Sterimol/B4: 9.33385	Sterimol/L: 16.4911

Surface and Volume Properties
Accessible surface: 564.608	Positive charged surface: 395.33	Negative charged surface: 163.027	Volume: 289
Hydrophobic surface: 468.981	Hydrophilic surface: 95.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.