MMsINC Database Search


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MMsINC code: MMs01059059

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1nc(Nc2ccccc2)c2c(n1)n(nc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.9 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -5.48337	SlogP: 4.2269	Reactive groups: 0

Topological Properties
Globularity: 0.0825802	Sterimol/B1: 2.53787	Sterimol/B2: 3.20769	Sterimol/B3: 4.53737
Sterimol/B4: 10.1851	Sterimol/L: 16.7687

Surface and Volume Properties
Accessible surface: 646.457	Positive charged surface: 487.999	Negative charged surface: 153.465	Volume: 355.75
Hydrophobic surface: 562.796	Hydrophilic surface: 83.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.