MMsINC Database Search


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MMsINC code: MMs03258101

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)N

InChI:

InChI=1/C12H12N2O3/c13-11(15)7-17-12(16)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,14H,5,7H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8662 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.39654	SlogP: 0.73887	Reactive groups: 1

Topological Properties
Globularity: 0.0626405	Sterimol/B1: 2.53498	Sterimol/B2: 3.15631	Sterimol/B3: 3.19077
Sterimol/B4: 6.76139	Sterimol/L: 14.6728

Surface and Volume Properties
Accessible surface: 460.064	Positive charged surface: 283.417	Negative charged surface: 173.037	Volume: 214.875
Hydrophobic surface: 266.042	Hydrophilic surface: 194.022

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