MMsINC Database Search


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MMsINC code: MMs02544147

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

O(C(=O)c1ccccc1N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N2O4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1652 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -4.01005	SlogP: 2.3962	Reactive groups: 0

Topological Properties
Globularity: 0.0604104	Sterimol/B1: 2.46518	Sterimol/B2: 3.02388	Sterimol/B3: 3.75918
Sterimol/B4: 5.79979	Sterimol/L: 15.5818

Surface and Volume Properties
Accessible surface: 465.03	Positive charged surface: 227.049	Negative charged surface: 237.98	Volume: 225.375
Hydrophobic surface: 314.699	Hydrophilic surface: 150.331

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.