MMsINC Database Search


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MMsINC code: MMs02344225

Type: Neutral
Formula: C₈H₈N₂O₅

SMILES:

Oc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])cc1C

InChI:

InChI=1/C8H8N2O5/c1-4-3-6(9(12)13)5(2)7(8(4)11)10(14)15/h3,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.023 kcal/mol

Physical Properties
Molecular Weight: 212.161 g/mol	logS: -2.92433	SlogP: 1.82544	Reactive groups: 0

Topological Properties
Globularity: 0.0628406	Sterimol/B1: 2.82533	Sterimol/B2: 2.90357	Sterimol/B3: 4.61386
Sterimol/B4: 5.48488	Sterimol/L: 9.65645

Surface and Volume Properties
Accessible surface: 371.284	Positive charged surface: 152.904	Negative charged surface: 218.38	Volume: 170.625
Hydrophobic surface: 187.42	Hydrophilic surface: 183.864

Pharmacophoric Properties
Hydrogen bond donors: 1	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.