MMsINC Database Search


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MMsINC code: MMs02253338

Type: Neutral
Formula: C₁₃H₈N₂O₇

SMILES:

O(c1ccccc1C(O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H8N2O7/c16-13(17)9-3-1-2-4-11(9)22-12-6-5-8(14(18)19)7-10(12)15(20)21/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6556 kcal/mol

Physical Properties
Molecular Weight: 304.214 g/mol	logS: -4.71745	SlogP: 2.9935	Reactive groups: 0

Topological Properties
Globularity: 0.159319	Sterimol/B1: 2.76391	Sterimol/B2: 3.65334	Sterimol/B3: 5.37101
Sterimol/B4: 6.41717	Sterimol/L: 13.7439

Surface and Volume Properties
Accessible surface: 474.232	Positive charged surface: 191.317	Negative charged surface: 282.916	Volume: 238.25
Hydrophobic surface: 238.978	Hydrophilic surface: 235.254

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02253339
NCID-ZINC01600148