MMsINC Database Search


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MMsINC code: MMs00339460

Type: Ionized
Formula: C₁₃H₉N₂O₄-

SMILES:

O=C([O-])c1cc(-n2cccc2\C=C/[N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N2O4/c16-13(17)10-3-1-4-12(9-10)14-7-2-5-11(14)6-8-15(18)19/h1-9H,(H,16,17)/p-1/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3164 kcal/mol

Physical Properties
Molecular Weight: 257.225 g/mol	logS: -2.93558	SlogP: 1.0882	Reactive groups: 1

Topological Properties
Globularity: 0.187888	Sterimol/B1: 2.097	Sterimol/B2: 3.05222	Sterimol/B3: 5.72751
Sterimol/B4: 6.41683	Sterimol/L: 12.5657

Surface and Volume Properties
Accessible surface: 445.725	Positive charged surface: 189.294	Negative charged surface: 256.431	Volume: 228.625
Hydrophobic surface: 271.358	Hydrophilic surface: 174.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00339459
ASINEX-ZINC04475470