MMsINC Database Search


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MMsINC code: MMs00404557

Type: Neutral
Formula: C₂₀H₂₀N₆O₂

SMILES:

O(C)c1cc(Nc2nc(nc3n(nnc23)Cc2ccccc2)C)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.773 kcal/mol

Physical Properties
Molecular Weight: 376.42 g/mol	logS: -4.51056	SlogP: 3.60522	Reactive groups: 0

Topological Properties
Globularity: 0.0660015	Sterimol/B1: 2.23152	Sterimol/B2: 2.29906	Sterimol/B3: 6.11103
Sterimol/B4: 7.36524	Sterimol/L: 17.4743

Surface and Volume Properties
Accessible surface: 659.547	Positive charged surface: 455.007	Negative charged surface: 204.54	Volume: 355.375
Hydrophobic surface: 539.162	Hydrophilic surface: 120.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.