MMsINC Database Search


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MMsINC code: MMs02444074

Type: Neutral
Formula: C₉H₈N₂O₄

SMILES:

O=Cc1cc([N+](=O)[O-])c(NC(=O)C)cc1

InChI:

InChI=1/C9H8N2O4/c1-6(13)10-8-3-2-7(5-12)4-9(8)11(14)15/h2-5H,1H3,(H,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8233 kcal/mol

Physical Properties
Molecular Weight: 208.173 g/mol	logS: -2.39067	SlogP: 1.3657	Reactive groups: 1

Topological Properties
Globularity: 0.0201435	Sterimol/B1: 2.28504	Sterimol/B2: 2.52506	Sterimol/B3: 3.51819
Sterimol/B4: 5.68761	Sterimol/L: 12.1037

Surface and Volume Properties
Accessible surface: 378.669	Positive charged surface: 193.483	Negative charged surface: 185.186	Volume: 176.875
Hydrophobic surface: 204.191	Hydrophilic surface: 174.478

Pharmacophoric Properties
Hydrogen bond donors: 1	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.