MMsINC Database Search


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

MMsINC code: MMs03429972

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1c(N)c2cc(N(CCc3ccccc3)C)cnc2nc1N

InChI:

InChI=1/C16H18N6/c1-22(8-7-11-5-3-2-4-6-11)12-9-13-14(17)20-16(18)21-15(13)19-10-12/h2-6,9-10H,7-8H2,1H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9765 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -4.22488	SlogP: 1.86807	Reactive groups: 0

Topological Properties
Globularity: 0.0176306	Sterimol/B1: 1.969	Sterimol/B2: 2.47658	Sterimol/B3: 3.02048
Sterimol/B4: 7.49496	Sterimol/L: 17.0925

Surface and Volume Properties
Accessible surface: 541.917	Positive charged surface: 367.927	Negative charged surface: 168.68	Volume: 285.75
Hydrophobic surface: 326.701	Hydrophilic surface: 215.216

Pharmacophoric Properties
Hydrogen bond donors: 2	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.