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MMsINC code: MMs01122753

Type: Neutral
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)[O-])-c2ccccc2)cc1

InChI:

InChI=1/C17H14N2O3/c1-22-14-9-7-13(8-10-14)19-16(17(20)21)11-15(18-19)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6606 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -4.36712	SlogP: 1.9114	Reactive groups: 0

Topological Properties
Globularity: 0.011109	Sterimol/B1: 2.33786	Sterimol/B2: 3.13704	Sterimol/B3: 3.30625
Sterimol/B4: 7.96362	Sterimol/L: 16.6271

Surface and Volume Properties
Accessible surface: 529.317	Positive charged surface: 274.228	Negative charged surface: 255.089	Volume: 275.75
Hydrophobic surface: 420.783	Hydrophilic surface: 108.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01122754
COMGENEX-ZINC00323934