MMsINC Database Search


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MMsINC code: MMs02479505

Type: Tautomer
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])\C=C(\O)/C

InChI:

InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-4-2-3-5-9(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)=80.1633 kcal/mol

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

Topological Properties
Globularity: 0.0147888	Sterimol/B1: 2.36993	Sterimol/B2: 2.47717	Sterimol/B3: 3.25099
Sterimol/B4: 5.98182	Sterimol/L: 12.4718

Surface and Volume Properties
Accessible surface: 412.753	Positive charged surface: 196.06	Negative charged surface: 216.693	Volume: 192.625
Hydrophobic surface: 262.564	Hydrophilic surface: 150.189

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:

MMs02479501
NCID-ZINC05601901