MMsINC Database Search


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

MMsINC code: MMs02109281

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1cc2c(ncnc2NCc2cccnc2)cc1OC

InChI:

InChI=1/C16H16N4O2/c1-21-14-6-12-13(7-15(14)22-2)19-10-20-16(12)18-9-11-4-3-5-17-8-11/h3-8,10H,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6325 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -2.85266	SlogP: 2.9205	Reactive groups: 0

Topological Properties
Globularity: 0.0446815	Sterimol/B1: 2.55939	Sterimol/B2: 3.59418	Sterimol/B3: 3.64296
Sterimol/B4: 9.33857	Sterimol/L: 16.4379

Surface and Volume Properties
Accessible surface: 549.677	Positive charged surface: 433.908	Negative charged surface: 110.233	Volume: 282.25
Hydrophobic surface: 435.874	Hydrophilic surface: 113.803

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.