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MMsINC code: MMs01730343

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H17N5O/c1-13-3-7-15(8-4-13)24-19-17(11-22-24)18(20-12-21-19)23-14-5-9-16(25-2)10-6-14/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.385 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.50871	SlogP: 3.87612	Reactive groups: 0

Topological Properties
Globularity: 0.0209324	Sterimol/B1: 2.89129	Sterimol/B2: 2.92021	Sterimol/B3: 3.01208
Sterimol/B4: 5.97606	Sterimol/L: 19.836

Surface and Volume Properties
Accessible surface: 596.082	Positive charged surface: 404.347	Negative charged surface: 185.786	Volume: 319.625
Hydrophobic surface: 511.238	Hydrophilic surface: 84.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.