MMsINC Database Search


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MMsINC code: MMs00423313

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

O=C1N(c2cc(ccc2N1CC)C(=O)[O-])CC

InChI:

InChI=1/C12H14N2O3/c1-3-13-9-6-5-8(11(15)16)7-10(9)14(4-2)12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.65 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -2.27884	SlogP: 0.8363	Reactive groups: 0

Topological Properties
Globularity: 0.0867709	Sterimol/B1: 2.2714	Sterimol/B2: 3.50195	Sterimol/B3: 5.37908
Sterimol/B4: 5.72754	Sterimol/L: 12.1878

Surface and Volume Properties
Accessible surface: 439.219	Positive charged surface: 258.443	Negative charged surface: 180.776	Volume: 220.5
Hydrophobic surface: 269.077	Hydrophilic surface: 170.142

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00423312
ASINEX-ZINC04986604