MMsINC Database Search


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MMsINC code: MMs03944287

Type: Ionized
Formula: C₁₂H₇N₂O₄-

SMILES:

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

InChI:

InChI=1/C12H8N2O4/c15-12(16)9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(17)18/h1-7H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4706 kcal/mol

Physical Properties
Molecular Weight: 243.198 g/mol	logS: -3.542	SlogP: 1.0203	Reactive groups: 0

Topological Properties
Globularity: 0.0110739	Sterimol/B1: 2.16393	Sterimol/B2: 2.47672	Sterimol/B3: 2.71773
Sterimol/B4: 4.76542	Sterimol/L: 14.9505

Surface and Volume Properties
Accessible surface: 430.817	Positive charged surface: 180.064	Negative charged surface: 247.303	Volume: 209.125
Hydrophobic surface: 243.006	Hydrophilic surface: 187.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03944286
SYNCHEM-ZINC02563830