MMsINC Database Search


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MMsINC code: MMs00920316

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8975 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.85974	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.0220563	Sterimol/B1: 2.54429	Sterimol/B2: 3.29167	Sterimol/B3: 3.47181
Sterimol/B4: 4.39727	Sterimol/L: 16.9782

Surface and Volume Properties
Accessible surface: 489.952	Positive charged surface: 274.268	Negative charged surface: 215.684	Volume: 231.125
Hydrophobic surface: 302.647	Hydrophilic surface: 187.305

Pharmacophoric Properties
Hydrogen bond donors: 2	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.