MMsINC Database Search


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MMsINC code: MMs02122385

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C/1N(CC(=O)N\C\1=C/c1ccccc1)C(=O)C

InChI:

InChI=1/C13H12N2O3/c1-9(16)15-8-12(17)14-11(13(15)18)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,17)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4641 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.71247	SlogP: 0.5324	Reactive groups: 0

Topological Properties
Globularity: 0.0853152	Sterimol/B1: 2.45102	Sterimol/B2: 2.50992	Sterimol/B3: 3.95591
Sterimol/B4: 7.25953	Sterimol/L: 12.0625

Surface and Volume Properties
Accessible surface: 436.844	Positive charged surface: 254.574	Negative charged surface: 182.27	Volume: 221.75
Hydrophobic surface: 304.809	Hydrophilic surface: 132.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.