MMsINC Database Search


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MMsINC code: MMs02405716

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C17H12N2O4/c20-16-10-12-4-2-1-3-11(12)9-15(16)17(21)18-13-5-7-14(8-6-13)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)=104.471 kcal/mol

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

Topological Properties
Globularity: 0.0151511	Sterimol/B1: 2.42626	Sterimol/B2: 2.47351	Sterimol/B3: 2.96763
Sterimol/B4: 6.66734	Sterimol/L: 17.6862

Surface and Volume Properties
Accessible surface: 524.441	Positive charged surface: 243.629	Negative charged surface: 269.997	Volume: 273
Hydrophobic surface: 371.489	Hydrophilic surface: 152.952

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.