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MMsINC code: MMs00706105

Type: Ionized
Formula: C₂₂H₁₆N₃O₃-

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H17N3O3/c1-14-9-10-25-13-19(24-20(25)11-14)15-5-4-6-16(12-15)23-21(26)17-7-2-3-8-18(17)22(27)28/h2-13H,1H3,(H,23,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2373 kcal/mol

Physical Properties
Molecular Weight: 370.388 g/mol	logS: -5.54114	SlogP: 3.0535	Reactive groups: 0

Topological Properties
Globularity: 0.0101149	Sterimol/B1: 2.53316	Sterimol/B2: 2.86625	Sterimol/B3: 3.32275
Sterimol/B4: 9.06823	Sterimol/L: 18.2535

Surface and Volume Properties
Accessible surface: 634.237	Positive charged surface: 324.215	Negative charged surface: 310.022	Volume: 348.125
Hydrophobic surface: 507.698	Hydrophilic surface: 126.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00706104
CHEMBRIDGE-ZINC02283984