MMsINC Database Search


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

MMsINC code: MMs02088447

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(CC)c1nnc(cc1)-c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C19H17N3O2/c1-2-24-18-12-11-17(21-22-18)15-9-6-10-16(13-15)20-19(23)14-7-4-3-5-8-14/h3-13H,2H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0765 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.17358	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.016607	Sterimol/B1: 2.60025	Sterimol/B2: 2.66638	Sterimol/B3: 3.10306
Sterimol/B4: 9.3342	Sterimol/L: 17.6757

Surface and Volume Properties
Accessible surface: 592.88	Positive charged surface: 336.234	Negative charged surface: 252.41	Volume: 310.25
Hydrophobic surface: 484.094	Hydrophilic surface: 108.786

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.