MMsINC Database Search


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MMsINC code: MMs02351145

Type: Neutral
Formula: C₉H₈N₂O₆

SMILES:

O(C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C

InChI:

InChI=1/C9H8N2O6/c1-17-9(12)4-6-2-3-7(10(13)14)5-8(6)11(15)16/h2-3,5H,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8761 kcal/mol

Physical Properties
Molecular Weight: 240.171 g/mol	logS: -3.40854	SlogP: 1.21847	Reactive groups: 1

Topological Properties
Globularity: 0.0973889	Sterimol/B1: 2.18169	Sterimol/B2: 3.70297	Sterimol/B3: 4.28265
Sterimol/B4: 5.25672	Sterimol/L: 13.5429

Surface and Volume Properties
Accessible surface: 411.78	Positive charged surface: 198.518	Negative charged surface: 213.261	Volume: 188.875
Hydrophobic surface: 234.293	Hydrophilic surface: 177.487

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.