MMsINC Database Search


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MMsINC code: MMs02522376

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(C)c1cc(Nc2ncccc2C(O)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8293 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.0781	SlogP: 2.532	Reactive groups: 0

Topological Properties
Globularity: 0.0137692	Sterimol/B1: 2.24436	Sterimol/B2: 2.91261	Sterimol/B3: 4.02277
Sterimol/B4: 5.43473	Sterimol/L: 14.21

Surface and Volume Properties
Accessible surface: 455.981	Positive charged surface: 306.82	Negative charged surface: 149.162	Volume: 225.625
Hydrophobic surface: 340.298	Hydrophilic surface: 115.683

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

MMs02522377
NIH-ZINC00930770