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MMsINC code: MMs01943370

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O1CCOc2c1cc(Nc1ncnc3n(ncc13)Cc1ccccc1)cc2

InChI:

InChI=1/C20H17N5O2/c1-2-4-14(5-3-1)12-25-20-16(11-23-25)19(21-13-22-20)24-15-6-7-17-18(10-15)27-9-8-26-17/h1-7,10-11,13H,8-9,12H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.486 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.17805	SlogP: 3.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0519991	Sterimol/B1: 2.44166	Sterimol/B2: 2.96367	Sterimol/B3: 5.26044
Sterimol/B4: 6.74773	Sterimol/L: 17.8702

Surface and Volume Properties
Accessible surface: 614.821	Positive charged surface: 434.572	Negative charged surface: 174.681	Volume: 335.5
Hydrophobic surface: 509.558	Hydrophilic surface: 105.263

Pharmacophoric Properties
Hydrogen bond donors: 1	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.