MMsINC Database Search


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MMsINC code: MMs01594064

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O1CCOc2c1cc(cc2)/C(=N\NC(OC)=O)/C

InChI:

InChI=1/C12H14N2O4/c1-8(13-14-12(15)16-2)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7H,5-6H2,1-2H3,(H,14,15)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.879 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.40283	SlogP: 1.5378	Reactive groups: 0

Topological Properties
Globularity: 0.0192744	Sterimol/B1: 2.09367	Sterimol/B2: 2.89027	Sterimol/B3: 2.95891
Sterimol/B4: 7.86442	Sterimol/L: 14.4865

Surface and Volume Properties
Accessible surface: 479.639	Positive charged surface: 348.213	Negative charged surface: 131.426	Volume: 229.75
Hydrophobic surface: 379.122	Hydrophilic surface: 100.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.