MMsINC Database Search


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MMsINC code: MMs01013089

Type: Ionized
Formula: C₁₁H₇N₂O₄-

SMILES:

o1nc(C(=O)[O-])c(N)c1C(=O)c1ccccc1

InChI:

InChI=1/C11H8N2O4/c12-7-8(11(15)16)13-17-10(7)9(14)6-4-2-1-3-5-6/h1-5H,12H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3644 kcal/mol

Physical Properties
Molecular Weight: 231.187 g/mol	logS: -2.36061	SlogP: -0.1487	Reactive groups: 0

Topological Properties
Globularity: 0.0326402	Sterimol/B1: 2.64862	Sterimol/B2: 2.78768	Sterimol/B3: 3.31932
Sterimol/B4: 4.54051	Sterimol/L: 13.5906

Surface and Volume Properties
Accessible surface: 415.936	Positive charged surface: 197.853	Negative charged surface: 218.083	Volume: 196.25
Hydrophobic surface: 222.233	Hydrophilic surface: 193.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01013088
CHEMDIV-ZINC06750303