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MMsINC code: MMs01728588

Type: Neutral
Formula: C₁₃H₁₄N₂O₃

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5231 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -2.20543	SlogP: 1.29967	Reactive groups: 0

Topological Properties
Globularity: 0.063373	Sterimol/B1: 2.48957	Sterimol/B2: 2.88517	Sterimol/B3: 3.90754
Sterimol/B4: 6.35776	Sterimol/L: 14.7619

Surface and Volume Properties
Accessible surface: 475.084	Positive charged surface: 287.122	Negative charged surface: 184.366	Volume: 231.125
Hydrophobic surface: 281.75	Hydrophilic surface: 193.334

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01728589
IBS-ZINC00039114