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MMsINC code: MMs01936075

Type: Ionized
Formula: C₁₂H₁₃N₂O₃-

SMILES:

O=C([O-])c1cc(ncc1)C/1CCCC\C\1=N/O

InChI:

InChI=1/C12H14N2O3/c15-12(16)8-5-6-13-11(7-8)9-3-1-2-4-10(9)14-17/h5-7,9,17H,1-4H2,(H,15,16)/p-1/b14-10+/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7606 kcal/mol

Physical Properties
Molecular Weight: 233.247 g/mol	logS: -1.51519	SlogP: 0.9329	Reactive groups: 0

Topological Properties
Globularity: 0.18974	Sterimol/B1: 3.28988	Sterimol/B2: 3.29354	Sterimol/B3: 4.91994
Sterimol/B4: 5.53547	Sterimol/L: 12.7993

Surface and Volume Properties
Accessible surface: 441.403	Positive charged surface: 278.355	Negative charged surface: 163.048	Volume: 217.375
Hydrophobic surface: 269.686	Hydrophilic surface: 171.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01936074
IBS-ZINC05269235