MMsINC Database Search


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

MMsINC code: MMs02610811

Type: Neutral
Formula: C₁₈H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCc2ccccc2)c1)C

InChI:

InChI=1/C18H16FN3/c1-13-21-17(15-7-9-16(19)10-8-15)11-18(22-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0146 kcal/mol

Physical Properties
Molecular Weight: 293.345 g/mol	logS: -4.84581	SlogP: 4.46962	Reactive groups: 0

Topological Properties
Globularity: 0.0469506	Sterimol/B1: 2.08522	Sterimol/B2: 3.61634	Sterimol/B3: 3.6187
Sterimol/B4: 9.57422	Sterimol/L: 16.8264

Surface and Volume Properties
Accessible surface: 559.674	Positive charged surface: 309.673	Negative charged surface: 244.41	Volume: 286.5
Hydrophobic surface: 493.198	Hydrophilic surface: 66.476

Pharmacophoric Properties
Hydrogen bond donors: 1	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.