MMsINC Database Search


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MMsINC code: MMs03251247

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

O=C([O-])CC\C(=N\O)\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C13H14N2O3/c1-8-13(11(15-18)6-7-12(16)17)9-4-2-3-5-10(9)14-8/h2-5,14,18H,6-7H2,1H3,(H,16,17)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9986 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.12843	SlogP: 1.18472	Reactive groups: 0

Topological Properties
Globularity: 0.14526	Sterimol/B1: 2.36896	Sterimol/B2: 3.4459	Sterimol/B3: 4.6408
Sterimol/B4: 7.33805	Sterimol/L: 13.1341

Surface and Volume Properties
Accessible surface: 461.527	Positive charged surface: 249.796	Negative charged surface: 207.455	Volume: 231
Hydrophobic surface: 277.369	Hydrophilic surface: 184.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03251246
PUBCHEM-ZINC05378260