MMsINC Database Search


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

MMsINC code: MMs01376457

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)N1CCCCCC1)C

InChI:

InChI=1/C16H19N3O2/c1-18-15(20)13-9-5-4-8-12(13)14(17-18)16(21)19-10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.807 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.10796	SlogP: 1.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0694127	Sterimol/B1: 2.10891	Sterimol/B2: 2.97686	Sterimol/B3: 3.62228
Sterimol/B4: 8.2298	Sterimol/L: 13.3992

Surface and Volume Properties
Accessible surface: 480.323	Positive charged surface: 342.958	Negative charged surface: 137.366	Volume: 273.625
Hydrophobic surface: 415.78	Hydrophilic surface: 64.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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.