MMsINC Database Search


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MMsINC code: MMs02240544

Type: Tautomer
Formula: C₁₃H₈N₂O₇

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C/C(=O)\C=C/c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H8N2O7/c16-9(1-3-10-5-7-12(21-10)14(17)18)2-4-11-6-8-13(22-11)15(19)20/h1-8H/b3-1-,4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.848 kcal/mol

Physical Properties
Molecular Weight: 304.214 g/mol	logS: -6.17545	SlogP: 2.9847	Reactive groups: 1

Topological Properties
Globularity: 0.266294	Sterimol/B1: 3.6857	Sterimol/B2: 4.89811	Sterimol/B3: 5.25975
Sterimol/B4: 5.66604	Sterimol/L: 11.4437

Surface and Volume Properties
Accessible surface: 486.164	Positive charged surface: 191.38	Negative charged surface: 294.784	Volume: 244.5
Hydrophobic surface: 299.968	Hydrophilic surface: 186.196

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

Parent related molecule:

MMs02240543
NCID-ZINC01583735