MMsINC Database Search


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

MMsINC code: MMs01302594

Type: Neutral
Formula: C₁₆H₁₆N₄

SMILES:

n1c(cc(nc1-n1nc(cc1-c1ccccc1)C)C)C

InChI:

InChI=1/C16H16N4/c1-11-9-12(2)18-16(17-11)20-15(10-13(3)19-20)14-7-5-4-6-8-14/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2146 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -4.37874	SlogP: 3.25456	Reactive groups: 0

Topological Properties
Globularity: 0.0648803	Sterimol/B1: 2.20343	Sterimol/B2: 3.73727	Sterimol/B3: 4.14631
Sterimol/B4: 8.24241	Sterimol/L: 12.1558

Surface and Volume Properties
Accessible surface: 500.819	Positive charged surface: 311.102	Negative charged surface: 189.717	Volume: 270.375
Hydrophobic surface: 461.493	Hydrophilic surface: 39.326

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.