MMsINC Database Search


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MMsINC code: MMs02479503

Type: Tautomer
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(CC(=O)Nc1ccccc1[N+](=O)[O-])C

InChI:

InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-4-2-3-5-9(8)12(15)16/h2-5H,6H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6237 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.59783	SlogP: 1.5124	Reactive groups: 1

Topological Properties
Globularity: 0.0196125	Sterimol/B1: 2.3373	Sterimol/B2: 2.84804	Sterimol/B3: 4.3351
Sterimol/B4: 4.94298	Sterimol/L: 13.3024

Surface and Volume Properties
Accessible surface: 417.829	Positive charged surface: 211.165	Negative charged surface: 206.663	Volume: 191.125
Hydrophobic surface: 276.733	Hydrophilic surface: 141.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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