MMsINC Database Search


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MMsINC code: MMs02336176

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

Oc1ccc(NC(=O)Nc2ccc(O)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4806 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.52815	SlogP: 2.7418	Reactive groups: 0

Topological Properties
Globularity: 0.042722	Sterimol/B1: 2.13448	Sterimol/B2: 3.07697	Sterimol/B3: 3.56743
Sterimol/B4: 4.13591	Sterimol/L: 15.7192

Surface and Volume Properties
Accessible surface: 462.446	Positive charged surface: 281.71	Negative charged surface: 180.736	Volume: 223.375
Hydrophobic surface: 300.132	Hydrophilic surface: 162.314

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: no related molecules available.