MMsINC Database Search


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MMsINC code: MMs00121296

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

O(N=C(C)C)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H10N2O4/c1-7(2)11-16-10(13)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3652 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -3.01807	SlogP: 2.1474	Reactive groups: 0

Topological Properties
Globularity: 0.00961337	Sterimol/B1: 2.09766	Sterimol/B2: 2.28667	Sterimol/B3: 2.5127
Sterimol/B4: 5.60985	Sterimol/L: 14.8531

Surface and Volume Properties
Accessible surface: 430.846	Positive charged surface: 205.139	Negative charged surface: 225.707	Volume: 197.25
Hydrophobic surface: 290.54	Hydrophilic surface: 140.306

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.