MMsINC Database Search


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

MMsINC code: MMs00130336

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(Nc1ccccc1C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C16H16N6O/c1-11-4-2-3-5-14(11)18-15(23)10-22-20-16(19-21-22)12-6-8-13(17)9-7-12/h2-9H,10,17H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8705 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -3.79291	SlogP: 2.13582	Reactive groups: 0

Topological Properties
Globularity: 0.0741593	Sterimol/B1: 2.51672	Sterimol/B2: 2.89985	Sterimol/B3: 5.57309
Sterimol/B4: 6.32656	Sterimol/L: 17.8053

Surface and Volume Properties
Accessible surface: 572.75	Positive charged surface: 336.963	Negative charged surface: 235.788	Volume: 289.5
Hydrophobic surface: 417.925	Hydrophilic surface: 154.825

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.