MMsINC Database Search


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MMsINC code: MMs00137411

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

o1nc(nc1-c1cccnc1)-c1ccc(nc1OCC)-c1ccccc1

InChI:

InChI=1/C20H16N4O2/c1-2-25-20-16(10-11-17(22-20)14-7-4-3-5-8-14)18-23-19(26-24-18)15-9-6-12-21-13-15/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.773 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -6.60532	SlogP: 4.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0035933	Sterimol/B1: 2.24857	Sterimol/B2: 2.37507	Sterimol/B3: 2.37522
Sterimol/B4: 9.51952	Sterimol/L: 19.3785

Surface and Volume Properties
Accessible surface: 618.591	Positive charged surface: 383.549	Negative charged surface: 229.506	Volume: 328.875
Hydrophobic surface: 514.675	Hydrophilic surface: 103.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.