MMsINC Database Search


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MMsINC code: MMs00270071

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

o1nc(nc1CCCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7199 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -3.55874	SlogP: 0.80917	Reactive groups: 0

Topological Properties
Globularity: 0.044073	Sterimol/B1: 3.41981	Sterimol/B2: 3.42155	Sterimol/B3: 3.76038
Sterimol/B4: 4.63994	Sterimol/L: 16.0467

Surface and Volume Properties
Accessible surface: 458.112	Positive charged surface: 242.887	Negative charged surface: 215.225	Volume: 215.625
Hydrophobic surface: 309.493	Hydrophilic surface: 148.619

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00270070
ASINEX-ZINC02357513