MMsINC Database Search


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

MMsINC code: MMs02610760

Type: Neutral
Formula: C₁₉H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)N1CCCCC1)-c1ccncc1

InChI:

InChI=1/C19H19N5/c1-2-11-24(12-3-1)18-13-17(15-6-9-20-10-7-15)22-19(23-18)16-5-4-8-21-14-16/h4-10,13-14H,1-3,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1784 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -3.84512	SlogP: 3.5909	Reactive groups: 0

Topological Properties
Globularity: 0.0311561	Sterimol/B1: 2.89451	Sterimol/B2: 3.37154	Sterimol/B3: 3.55621
Sterimol/B4: 11.1472	Sterimol/L: 14.5452

Surface and Volume Properties
Accessible surface: 570.808	Positive charged surface: 417.329	Negative charged surface: 142.408	Volume: 314.625
Hydrophobic surface: 501.959	Hydrophilic surface: 68.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.