MMsINC Database Search


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MMsINC code: MMs01327364

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9484 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.9471	SlogP: 1.18532	Reactive groups: 0

Topological Properties
Globularity: 0.0101997	Sterimol/B1: 1.969	Sterimol/B2: 2.44361	Sterimol/B3: 2.51208
Sterimol/B4: 8.85091	Sterimol/L: 14.2622

Surface and Volume Properties
Accessible surface: 462.928	Positive charged surface: 282.903	Negative charged surface: 174.983	Volume: 225.25
Hydrophobic surface: 303.755	Hydrophilic surface: 159.173

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.