MMsINC Database Search


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MMsINC code: MMs03137431

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

Oc1c2c(ccc1C(=O)Nc1ccc([N+](=O)[O-])cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.867 kcal/mol

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

Topological Properties
Globularity: 0.00956489	Sterimol/B1: 2.46598	Sterimol/B2: 2.73939	Sterimol/B3: 4.12084
Sterimol/B4: 4.19753	Sterimol/L: 17.9686

Surface and Volume Properties
Accessible surface: 527.602	Positive charged surface: 244.068	Negative charged surface: 272.463	Volume: 274
Hydrophobic surface: 379.037	Hydrophilic surface: 148.565

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.