MMsINC Database Search


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MMsINC code: MMs00056369

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H10N2O4/c1-19-13(16)10-4-2-9(3-5-10)12-7-6-11(8-14-12)15(17)18/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.606 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.69388	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.00335127	Sterimol/B1: 2.37446	Sterimol/B2: 2.37554	Sterimol/B3: 3.14333
Sterimol/B4: 4.48741	Sterimol/L: 16.515

Surface and Volume Properties
Accessible surface: 471.958	Positive charged surface: 257.352	Negative charged surface: 208.923	Volume: 229.75
Hydrophobic surface: 333.686	Hydrophilic surface: 138.272

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.