MMsINC Database Search


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MMsINC code: MMs03546658

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

OC(=O)CNC(=O)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9954 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.32257	SlogP: 1.3819	Reactive groups: 0

Topological Properties
Globularity: 0.00304501	Sterimol/B1: 2.37388	Sterimol/B2: 2.37622	Sterimol/B3: 2.47947
Sterimol/B4: 5.91272	Sterimol/L: 17.2064

Surface and Volume Properties
Accessible surface: 478.017	Positive charged surface: 254.162	Negative charged surface: 218.012	Volume: 226.875
Hydrophobic surface: 269.875	Hydrophilic surface: 208.142

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03546659
PUBCHEM-ZINC06117641