MMsINC Database Search


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MMsINC code: MMs02142698

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C(Nc1ccccc1C#N)CCCC(=O)[O-]

InChI:

InChI=1/C12H12N2O3/c13-8-9-4-1-2-5-10(9)14-11(15)6-3-7-12(16)17/h1-2,4-5H,3,6-7H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2288 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.1598	SlogP: 0.416984	Reactive groups: 0

Topological Properties
Globularity: 0.0128402	Sterimol/B1: 2.36897	Sterimol/B2: 2.37637	Sterimol/B3: 3.52702
Sterimol/B4: 6.13811	Sterimol/L: 15.7188

Surface and Volume Properties
Accessible surface: 456.77	Positive charged surface: 241.794	Negative charged surface: 214.977	Volume: 221.625
Hydrophobic surface: 249.904	Hydrophilic surface: 206.866

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:

MMs02142697
MAYBRIDGE-ZINC00154756