MMsINC Database Search


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MMsINC code: MMs01084259

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H12N2O4/c20-16-9-8-12(19(22)23)10-14(16)17(21)18-15-7-3-5-11-4-1-2-6-13(11)15/h1-10,20H,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.762 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -5.66103	SlogP: 3.7059	Reactive groups: 0

Topological Properties
Globularity: 0.0219328	Sterimol/B1: 2.46382	Sterimol/B2: 3.17911	Sterimol/B3: 3.21581
Sterimol/B4: 6.88419	Sterimol/L: 14.8394

Surface and Volume Properties
Accessible surface: 516.05	Positive charged surface: 233.689	Negative charged surface: 272.004	Volume: 272.5
Hydrophobic surface: 366.982	Hydrophilic surface: 149.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.