MMsINC Database Search


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MMsINC code: MMs00126042

Type: Neutral
Formula: C₁₁H₁₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C11H12N2O3/c1-11(9(14)12-10(15)13-11)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H2,12,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4654 kcal/mol

Physical Properties
Molecular Weight: 220.228 g/mol	logS: -2.28597	SlogP: 1.0613	Reactive groups: 0

Topological Properties
Globularity: 0.140966	Sterimol/B1: 2.05121	Sterimol/B2: 4.0737	Sterimol/B3: 4.28921
Sterimol/B4: 5.73099	Sterimol/L: 12.878

Surface and Volume Properties
Accessible surface: 408.878	Positive charged surface: 255.338	Negative charged surface: 153.54	Volume: 199.125
Hydrophobic surface: 243.558	Hydrophilic surface: 165.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.