MMsINC Database Search


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MMsINC code: MMs03801800

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

Oc1ccc(NNc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C13H12N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,14-16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2786 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.38882	SlogP: 1.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0891617	Sterimol/B1: 2.54587	Sterimol/B2: 3.36843	Sterimol/B3: 4.15289
Sterimol/B4: 5.83958	Sterimol/L: 13.879

Surface and Volume Properties
Accessible surface: 451.956	Positive charged surface: 231.93	Negative charged surface: 220.026	Volume: 225.875
Hydrophobic surface: 299.409	Hydrophilic surface: 152.547

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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:

MMs03801799
PUBCHEM-ZINC06567832