MMsINC Database Search


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

MMsINC code: MMs03281161

Type: Neutral
Formula: C₁₄H₂₀N₆O

SMILES:

O1CCN(CC1)c1nc(N2CCCCC2)c2nc[nH]c2n1

InChI:

InChI=1/C14H20N6O/c1-2-4-19(5-3-1)13-11-12(16-10-15-11)17-14(18-13)20-6-8-21-9-7-20/h10H,1-9H2,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.061 kcal/mol

Physical Properties
Molecular Weight: 288.355 g/mol	logS: -3.28539	SlogP: 1.1798	Reactive groups: 0

Topological Properties
Globularity: 0.0592744	Sterimol/B1: 2.46033	Sterimol/B2: 3.1581	Sterimol/B3: 3.30405
Sterimol/B4: 8.76138	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 517.956	Positive charged surface: 462.714	Negative charged surface: 55.2422	Volume: 272.375
Hydrophobic surface: 418.439	Hydrophilic surface: 99.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.