MMsINC Database Search


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MMsINC code: MMs00348159

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

Oc1n(nc(C)c1CC)-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H14N2O3/c1-3-11-8(2)14-15(12(11)16)10-6-4-5-9(7-10)13(17)18/h4-7,16H,3H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1449 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.70703	SlogP: 0.81219	Reactive groups: 0

Topological Properties
Globularity: 0.0317122	Sterimol/B1: 2.16079	Sterimol/B2: 3.5475	Sterimol/B3: 3.56899
Sterimol/B4: 5.69751	Sterimol/L: 14.5363

Surface and Volume Properties
Accessible surface: 459.923	Positive charged surface: 241.97	Negative charged surface: 217.953	Volume: 231.875
Hydrophobic surface: 311.66	Hydrophilic surface: 148.263

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

search links for this molecule:

Parent related molecule:

MMs00348158
ASINEX-ZINC04520325