MMsINC Database Search


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MMsINC code: MMs00570462

Type: Neutral
Formula: C₁₀H₈N₂O₆

SMILES:

O1CC(=O)Nc2c1c([N+](=O)[O-])cc(c2)C(OC)=O

InChI:

InChI=1/C10H8N2O6/c1-17-10(14)5-2-6-9(7(3-5)12(15)16)18-4-8(13)11-6/h2-3H,4H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9059 kcal/mol

Physical Properties
Molecular Weight: 252.182 g/mol	logS: -2.95815	SlogP: 0.7123	Reactive groups: 0

Topological Properties
Globularity: 0.018362	Sterimol/B1: 2.44339	Sterimol/B2: 2.79493	Sterimol/B3: 3.79682
Sterimol/B4: 5.79302	Sterimol/L: 13.3208

Surface and Volume Properties
Accessible surface: 428.056	Positive charged surface: 255.882	Negative charged surface: 172.174	Volume: 200.125
Hydrophobic surface: 227.391	Hydrophilic surface: 200.665

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.