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MMsINC code: MMs02175832

Type: Neutral
Formula: C₁₂H₁₀N₂O₃

SMILES:

OC(=O)c1c[n+]([O-])ccc1Nc1ccccc1

InChI:

InChI=1/C12H10N2O3/c15-12(16)10-8-14(17)7-6-11(10)13-9-4-2-1-3-5-9/h1-8,13H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0475 kcal/mol

Physical Properties
Molecular Weight: 230.223 g/mol	logS: -2.04975	SlogP: 1.7618	Reactive groups: 0

Topological Properties
Globularity: 0.179675	Sterimol/B1: 3.05666	Sterimol/B2: 4.31697	Sterimol/B3: 4.53818
Sterimol/B4: 5.07081	Sterimol/L: 12.8244

Surface and Volume Properties
Accessible surface: 421.479	Positive charged surface: 217.298	Negative charged surface: 204.181	Volume: 208.75
Hydrophobic surface: 282.717	Hydrophilic surface: 138.762

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02175833
MDPI-ZINC01596461