MMsINC Database Search


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MMsINC code: MMs02685830

Type: Tautomer
Formula: C₁₁H₁₂N₂O₄

SMILES:

O=C(CC(=O)Nc1cc([N+](=O)[O-])ccc1C)C

InChI:

InChI=1/C11H12N2O4/c1-7-3-4-9(13(16)17)6-10(7)12-11(15)5-8(2)14/h3-4,6H,5H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.789 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -2.7583	SlogP: 1.82082	Reactive groups: 1

Topological Properties
Globularity: 0.023184	Sterimol/B1: 1.97135	Sterimol/B2: 2.38053	Sterimol/B3: 2.83295
Sterimol/B4: 8.25247	Sterimol/L: 13.3079

Surface and Volume Properties
Accessible surface: 446.194	Positive charged surface: 232.825	Negative charged surface: 213.369	Volume: 211.25
Hydrophobic surface: 296.857	Hydrophilic surface: 149.337

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:

MMs02685828
PUBCHEM-ZINC00449475