MMsINC Database Search


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MMsINC code: MMs01744354

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1cc2c([nH]cc2CCNC(OC)=O)cc1

InChI:

InChI=1/C13H16N2O3/c1-17-10-3-4-12-11(7-10)9(8-15-12)5-6-14-13(16)18-2/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1609 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.00958	SlogP: 2.07497	Reactive groups: 0

Topological Properties
Globularity: 0.0463702	Sterimol/B1: 2.53757	Sterimol/B2: 3.18252	Sterimol/B3: 3.26301
Sterimol/B4: 7.96515	Sterimol/L: 15.4872

Surface and Volume Properties
Accessible surface: 503.3	Positive charged surface: 370.755	Negative charged surface: 126.985	Volume: 240.5
Hydrophobic surface: 372.638	Hydrophilic surface: 130.662

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.