MMsINC Database Search


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MMsINC code: MMs01085864

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9638 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -4.02528	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0890731	Sterimol/B1: 2.78318	Sterimol/B2: 3.71961	Sterimol/B3: 4.71107
Sterimol/B4: 4.84783	Sterimol/L: 14.1761

Surface and Volume Properties
Accessible surface: 448.242	Positive charged surface: 192.305	Negative charged surface: 255.937	Volume: 226.5
Hydrophobic surface: 280.393	Hydrophilic surface: 167.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs01085863
CHEMSTAR-ZINC03888772