MMsINC Database Search


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

MMsINC code: MMs01559737

Type: Tautomer
Formula: C₁₆H₁₆N₄

SMILES:

[nH]1c2c(nc1C\C(=N/NC)\c1ccccc1)cccc2

InChI:

InChI=1/C16H16N4/c1-17-20-15(12-7-3-2-4-8-12)11-16-18-13-9-5-6-10-14(13)19-16/h2-10,17H,11H2,1H3,(H,18,19)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2685 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -3.56274	SlogP: 2.72907	Reactive groups: 0

Topological Properties
Globularity: 0.129891	Sterimol/B1: 2.14183	Sterimol/B2: 2.52516	Sterimol/B3: 4.7097
Sterimol/B4: 8.98219	Sterimol/L: 13.9547

Surface and Volume Properties
Accessible surface: 522.156	Positive charged surface: 346.339	Negative charged surface: 175.817	Volume: 268.625
Hydrophobic surface: 473.179	Hydrophilic surface: 48.977

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs01559736
ENAMINE-ZINC04865205