MMsINC Database Search


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

MMsINC code: MMs01611457

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(NC1CCCc2c1cccc2)c1nc2c(nc1)cccc2

InChI:

InChI=1/C19H17N3O/c23-19(18-12-20-16-9-3-4-10-17(16)21-18)22-15-11-5-7-13-6-1-2-8-14(13)15/h1-4,6,8-10,12,15H,5,7,11H2,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0471 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -3.65189	SlogP: 3.53267	Reactive groups: 0

Topological Properties
Globularity: 0.093274	Sterimol/B1: 2.43488	Sterimol/B2: 2.68892	Sterimol/B3: 5.20309
Sterimol/B4: 6.97346	Sterimol/L: 15.915

Surface and Volume Properties
Accessible surface: 544.674	Positive charged surface: 339.707	Negative charged surface: 204.966	Volume: 296.5
Hydrophobic surface: 469.458	Hydrophilic surface: 75.216

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

Ions/Tautomers related molecules: no related molecules available.