MMsINC Database Search


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

MMsINC code: MMs00326353

Type: Tautomer
Formula: C₁₅H₁₈FN₃

SMILES:

Fc1ccc(-n2ncc3c2CC(CC3N)(C)C)cc1

InChI:

InChI=1/C15H18FN3/c1-15(2)7-13(17)12-9-18-19(14(12)8-15)11-5-3-10(16)4-6-11/h3-6,9,13H,7-8,17H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1708 kcal/mol

Physical Properties
Molecular Weight: 259.328 g/mol	logS: -3.26946	SlogP: 3.07907	Reactive groups: 0

Topological Properties
Globularity: 0.114381	Sterimol/B1: 2.13102	Sterimol/B2: 3.07347	Sterimol/B3: 3.83547
Sterimol/B4: 7.84096	Sterimol/L: 13.1143

Surface and Volume Properties
Accessible surface: 469.005	Positive charged surface: 296.762	Negative charged surface: 172.243	Volume: 255.375
Hydrophobic surface: 360.732	Hydrophilic surface: 108.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00326352
ASINEX-ZINC04343462