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MMsINC code: MMs01535343

Type: Tautomer
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C1N(C)C(=Nc2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C12H12N2O3/c1-14-10(6-7-11(15)16)13-9-5-3-2-4-8(9)12(14)17/h2-5H,6-7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8483 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.10559	SlogP: 0.3323	Reactive groups: 0

Topological Properties
Globularity: 0.0202113	Sterimol/B1: 2.3749	Sterimol/B2: 2.37528	Sterimol/B3: 2.41891
Sterimol/B4: 7.12527	Sterimol/L: 13.5266

Surface and Volume Properties
Accessible surface: 427.387	Positive charged surface: 252.928	Negative charged surface: 174.459	Volume: 214.5
Hydrophobic surface: 285.684	Hydrophilic surface: 141.703

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:

MMs01535342
ENAMINE-ZINC04218402