MMsINC Database Search


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MMsINC code: MMs02254426

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C(=O)c1ccc(nc1C#N)C(OCC)=O)CC

InChI:

InChI=1/C12H12N2O4/c1-3-17-11(15)8-5-6-9(12(16)18-4-2)14-10(8)7-13/h5-6H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6119 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.20139	SlogP: 1.30668	Reactive groups: 0

Topological Properties
Globularity: 0.0116506	Sterimol/B1: 2.37678	Sterimol/B2: 2.37817	Sterimol/B3: 3.26799
Sterimol/B4: 6.41598	Sterimol/L: 17.1265

Surface and Volume Properties
Accessible surface: 497.279	Positive charged surface: 319.778	Negative charged surface: 177.501	Volume: 233.125
Hydrophobic surface: 283.682	Hydrophilic surface: 213.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.