MMsINC Database Search


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

MMsINC code: MMs03589288

Type: Neutral
Formula: C₁₉H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C=1N(c2nc(cn2C=1)-c1cc(OC)ccc1)C

InChI:

InChI=1/C19H16FN3O/c1-22-18(13-6-8-15(20)9-7-13)12-23-11-17(21-19(22)23)14-4-3-5-16(10-14)24-2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.939 kcal/mol

Physical Properties
Molecular Weight: 321.355 g/mol	logS: -5.40766	SlogP: 4.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0147247	Sterimol/B1: 1.99575	Sterimol/B2: 2.37858	Sterimol/B3: 3.25485
Sterimol/B4: 6.50058	Sterimol/L: 19.0137

Surface and Volume Properties
Accessible surface: 569.472	Positive charged surface: 358.156	Negative charged surface: 211.317	Volume: 307.25
Hydrophobic surface: 521.286	Hydrophilic surface: 48.186

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.