MMsINC Database Search


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MMsINC code: MMs00939385

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

SMILES:

O(CC)c1ccccc1-n1c2c(nc1C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C17H16N2O3/c1-3-22-16-7-5-4-6-15(16)19-11(2)18-13-10-12(17(20)21)8-9-14(13)19/h4-10H,3H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5215 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -4.12218	SlogP: 2.09612	Reactive groups: 0

Topological Properties
Globularity: 0.208493	Sterimol/B1: 1.9699	Sterimol/B2: 2.4757	Sterimol/B3: 6.35084
Sterimol/B4: 8.57563	Sterimol/L: 13.8478

Surface and Volume Properties
Accessible surface: 520.555	Positive charged surface: 281.679	Negative charged surface: 238.877	Volume: 284
Hydrophobic surface: 382.093	Hydrophilic surface: 138.462

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

search links for this molecule:

Parent related molecule:

MMs00939384
CHEMDIV-ZINC04638829