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MMsINC code: MMs02852421

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

O1N(Cc2c(cc([N+](=O)[O-])cc2)C1)C(=O)C

InChI:

InChI=1/C10H10N2O4/c1-7(13)11-5-8-2-3-10(12(14)15)4-9(8)6-16-11/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6417 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.59957	SlogP: 1.9213	Reactive groups: 1

Topological Properties
Globularity: 0.0409374	Sterimol/B1: 2.18719	Sterimol/B2: 3.26269	Sterimol/B3: 3.31894
Sterimol/B4: 4.78411	Sterimol/L: 13.5598

Surface and Volume Properties
Accessible surface: 400.311	Positive charged surface: 204.245	Negative charged surface: 196.066	Volume: 190.5
Hydrophobic surface: 253.542	Hydrophilic surface: 146.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.