MMsINC Database Search


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MMsINC code: MMs00123504

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C12H12N2O4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5,13H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2191 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -1.99559	SlogP: -0.6051	Reactive groups: 0

Topological Properties
Globularity: 0.0534086	Sterimol/B1: 3.23357	Sterimol/B2: 3.48374	Sterimol/B3: 3.76463
Sterimol/B4: 4.90484	Sterimol/L: 15.5306

Surface and Volume Properties
Accessible surface: 454.234	Positive charged surface: 259.037	Negative charged surface: 195.196	Volume: 218
Hydrophobic surface: 214.455	Hydrophilic surface: 239.779

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:

MMs00123503
ASINEX-ZINC00355836