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MMsINC code: MMs00540710

Type: Tautomer
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)\C=C(\O)/C

InChI:

InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-6,13H,1H3,(H,11,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3467 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.56446	SlogP: 1.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0386435	Sterimol/B1: 2.21038	Sterimol/B2: 2.62391	Sterimol/B3: 3.52265
Sterimol/B4: 5.09964	Sterimol/L: 14.6314

Surface and Volume Properties
Accessible surface: 420.091	Positive charged surface: 200.531	Negative charged surface: 219.56	Volume: 192.625
Hydrophobic surface: 256.021	Hydrophilic surface: 164.07

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:

Parent related molecule:

MMs00540706
CHEMBLOCK-ZINC03885163