MMsINC Database Search


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

MMsINC code: MMs02106453

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O(C(C)c1nc(ncc1)N)c1ccccc1-n1cccc1

InChI:

InChI=1/C16H16N4O/c1-12(13-8-9-18-16(17)19-13)21-15-7-3-2-6-14(15)20-10-4-5-11-20/h2-12H,1H3,(H2,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6351 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -3.06986	SlogP: 3.085	Reactive groups: 0

Topological Properties
Globularity: 0.0700907	Sterimol/B1: 2.28808	Sterimol/B2: 3.81203	Sterimol/B3: 4.33886
Sterimol/B4: 7.42604	Sterimol/L: 13.9245

Surface and Volume Properties
Accessible surface: 516.227	Positive charged surface: 323.187	Negative charged surface: 193.04	Volume: 276.375
Hydrophobic surface: 365.918	Hydrophilic surface: 150.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.