MMsINC Database Search


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

MMsINC code: MMs00434429

Type: Neutral
Formula: C₁₈H₁₆FN₃O

SMILES:

Fc1ccccc1\C=N\Nc1cc(nc2c1cccc2OC)C

InChI:

InChI=1/C18H16FN3O/c1-12-10-16(14-7-5-9-17(23-2)18(14)21-12)22-20-11-13-6-3-4-8-15(13)19/h3-11H,1-2H3,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.145 kcal/mol

Physical Properties
Molecular Weight: 309.344 g/mol	logS: -4.2542	SlogP: 4.13692	Reactive groups: 0

Topological Properties
Globularity: 0.00425147	Sterimol/B1: 1.969	Sterimol/B2: 2.37337	Sterimol/B3: 2.51199
Sterimol/B4: 8.58687	Sterimol/L: 18.1562

Surface and Volume Properties
Accessible surface: 564.592	Positive charged surface: 360.339	Negative charged surface: 198.661	Volume: 296.75
Hydrophobic surface: 507.199	Hydrophilic surface: 57.393

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