MMsINC Database Search


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

MMsINC code: MMs02584406

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C20H20N6O2/c1-12(2)28-16-9-8-13(10-17(16)27-3)11-21-25-20-23-19-18(24-26-20)14-6-4-5-7-15(14)22-19/h4-12H,1-3H3,(H2,22,23,25,26)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.543 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -6.12939	SlogP: 3.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0101739	Sterimol/B1: 2.14657	Sterimol/B2: 2.56766	Sterimol/B3: 4.428
Sterimol/B4: 8.22717	Sterimol/L: 20.9577

Surface and Volume Properties
Accessible surface: 679.148	Positive charged surface: 445.188	Negative charged surface: 228.236	Volume: 356.875
Hydrophobic surface: 478.453	Hydrophilic surface: 200.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.