MMsINC Database Search


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

MMsINC code: MMs03431870

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

O(C)c1ccc2c(cccc2)c1NCc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C20H20N6O/c1-11-13(10-24-19-16(11)18(21)25-20(22)26-19)9-23-17-14-6-4-3-5-12(14)7-8-15(17)27-2/h3-8,10,23H,9H2,1-2H3,(H4,21,22,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.91 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -6.43464	SlogP: 3.53792	Reactive groups: 0

Topological Properties
Globularity: 0.0285176	Sterimol/B1: 2.55922	Sterimol/B2: 3.62778	Sterimol/B3: 4.4266
Sterimol/B4: 7.57934	Sterimol/L: 16.9153

Surface and Volume Properties
Accessible surface: 598.343	Positive charged surface: 409.474	Negative charged surface: 172.121	Volume: 338.875
Hydrophobic surface: 381.542	Hydrophilic surface: 216.801

Pharmacophoric Properties
Hydrogen bond donors: 3	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.