MMsINC Database Search


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MMsINC code: MMs02296418

Type: Neutral
Formula: C₁₈H₂₀N₈O₂

SMILES:

O(CCO)Cn1nnc(c1)Cn1ncc2c1ncnc2NCc1ccccc1

InChI:

InChI=1/C18H20N8O2/c27-6-7-28-13-25-10-15(23-24-25)11-26-18-16(9-22-26)17(20-12-21-18)19-8-14-4-2-1-3-5-14/h1-5,9-10,12,27H,6-8,11,13H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4865 kcal/mol

Physical Properties
Molecular Weight: 380.412 g/mol	logS: -2.52132	SlogP: 1.8438	Reactive groups: 0

Topological Properties
Globularity: 0.0601963	Sterimol/B1: 3.31438	Sterimol/B2: 3.68383	Sterimol/B3: 4.9628
Sterimol/B4: 5.22593	Sterimol/L: 20.886

Surface and Volume Properties
Accessible surface: 692.946	Positive charged surface: 484.94	Negative charged surface: 202.323	Volume: 351.75
Hydrophobic surface: 474.093	Hydrophilic surface: 218.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.