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MMsINC code: MMs01285851

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O1CCOc2c1cc(cc2)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C12H12N2O4/c1-12(10(15)13-11(16)14-12)7-2-3-8-9(6-7)18-5-4-17-8/h2-3,6H,4-5H2,1H3,(H2,13,14,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0054 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.48519	SlogP: 0.8239	Reactive groups: 0

Topological Properties
Globularity: 0.126771	Sterimol/B1: 2.12941	Sterimol/B2: 4.12204	Sterimol/B3: 4.24966
Sterimol/B4: 5.17552	Sterimol/L: 12.3486

Surface and Volume Properties
Accessible surface: 430.538	Positive charged surface: 282.351	Negative charged surface: 148.187	Volume: 215.125
Hydrophobic surface: 253.578	Hydrophilic surface: 176.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.