MMsINC Database Search


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MMsINC code: MMs01085882

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

Oc1ccccc1C(=O)Nc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H10N2O4/c16-12-8-4-1-5-9(12)13(17)14-10-6-2-3-7-11(10)15(18)19/h1-8,16H,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4465 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -3.78315	SlogP: 2.5527	Reactive groups: 0

Topological Properties
Globularity: 0.0221931	Sterimol/B1: 2.13489	Sterimol/B2: 3.21334	Sterimol/B3: 3.43125
Sterimol/B4: 5.66547	Sterimol/L: 14.1154

Surface and Volume Properties
Accessible surface: 449.226	Positive charged surface: 217.403	Negative charged surface: 231.822	Volume: 225.375
Hydrophobic surface: 312.113	Hydrophilic surface: 137.113

Pharmacophoric Properties
Hydrogen bond donors: 2	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.