MMsINC Database Search


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MMsINC code: MMs00442737

Type: Ionized
Formula: C₁₃H₁₃N₂O₃-

SMILES:

Oc1n(nc(C)c1CC(=O)[O-])-c1ccccc1C

InChI:

InChI=1/C13H14N2O3/c1-8-5-3-4-6-11(8)15-13(18)10(7-12(16)17)9(2)14-15/h3-6,18H,7H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1212 kcal/mol

Physical Properties
Molecular Weight: 245.258 g/mol	logS: -2.25328	SlogP: 0.48711	Reactive groups: 0

Topological Properties
Globularity: 0.0368066	Sterimol/B1: 2.44635	Sterimol/B2: 2.69025	Sterimol/B3: 3.23861
Sterimol/B4: 6.6534	Sterimol/L: 13.6658

Surface and Volume Properties
Accessible surface: 448.482	Positive charged surface: 236.266	Negative charged surface: 212.216	Volume: 228.75
Hydrophobic surface: 347.887	Hydrophilic surface: 100.595

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:

MMs00442736
ASINEX-ZINC06678540