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MMsINC code: MMs00860178

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

OC(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H17N3O2/c1-14-5-4-6-16(13-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-11-9-15(10-12-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9001 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -7.19498	SlogP: 5.04702	Reactive groups: 0

Topological Properties
Globularity: 0.0236085	Sterimol/B1: 2.69732	Sterimol/B2: 2.94101	Sterimol/B3: 3.04976
Sterimol/B4: 11.041	Sterimol/L: 15.2944

Surface and Volume Properties
Accessible surface: 601.277	Positive charged surface: 330.96	Negative charged surface: 260.129	Volume: 339.25
Hydrophobic surface: 465.176	Hydrophilic surface: 136.101

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00860179
CHEMDIV-ZINC00952823