MMsINC Database Search


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MMsINC code: MMs03006071

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1n(nc(c1)-c1ccccc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-22(18-12-6-2-7-13-18)23-21-16-20(17-10-4-1-5-11-17)24-25(21)19-14-8-3-9-15-19/h1-16H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.561 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -6.21522	SlogP: 4.7916	Reactive groups: 0

Topological Properties
Globularity: 0.0124096	Sterimol/B1: 2.75636	Sterimol/B2: 2.77972	Sterimol/B3: 4.02562
Sterimol/B4: 9.23095	Sterimol/L: 17.0684

Surface and Volume Properties
Accessible surface: 611.886	Positive charged surface: 301.347	Negative charged surface: 310.539	Volume: 334
Hydrophobic surface: 566.782	Hydrophilic surface: 45.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.