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MMsINC code: MMs01730106

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

OC(=O)c1cc(Nc2nc(nc3c2cccc3)-c2ccccc2)ccc1

InChI:

InChI=1/C21H15N3O2/c25-21(26)15-9-6-10-16(13-15)22-20-17-11-4-5-12-18(17)23-19(24-20)14-7-2-1-3-8-14/h1-13H,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0425 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -6.72106	SlogP: 4.7386	Reactive groups: 0

Topological Properties
Globularity: 0.0294287	Sterimol/B1: 2.55062	Sterimol/B2: 2.7769	Sterimol/B3: 3.54883
Sterimol/B4: 11.6202	Sterimol/L: 15.0924

Surface and Volume Properties
Accessible surface: 582.895	Positive charged surface: 305.685	Negative charged surface: 266.83	Volume: 324.25
Hydrophobic surface: 443.216	Hydrophilic surface: 139.679

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01730107
IBS-ZINC00112211