MMsINC Database Search


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

MMsINC code: MMs01058349

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

o1nc(nc1NCc1ncccc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H16N4O3/c1-21-13-7-6-11(9-14(13)22-2)15-19-16(23-20-15)18-10-12-5-3-4-8-17-12/h3-9H,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4193 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -4.51355	SlogP: 3.0273	Reactive groups: 0

Topological Properties
Globularity: 0.0246458	Sterimol/B1: 1.969	Sterimol/B2: 3.40481	Sterimol/B3: 3.82757
Sterimol/B4: 7.57174	Sterimol/L: 18.94

Surface and Volume Properties
Accessible surface: 585.274	Positive charged surface: 418.191	Negative charged surface: 167.083	Volume: 291.625
Hydrophobic surface: 468.027	Hydrophilic surface: 117.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.