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MMsINC code: MMs01895039

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])c1cccnc1

InChI:

InChI=1/C12H16N2O3/c1-8(2)6-10(12(16)17)14-11(15)9-4-3-5-13-7-9/h3-5,7-8,10H,6H2,1-2H3,(H,14,15)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8025 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.08858	SlogP: -0.024	Reactive groups: 0

Topological Properties
Globularity: 0.155459	Sterimol/B1: 2.35124	Sterimol/B2: 2.63766	Sterimol/B3: 4.93906
Sterimol/B4: 6.63455	Sterimol/L: 13.0106

Surface and Volume Properties
Accessible surface: 458.055	Positive charged surface: 285.536	Negative charged surface: 172.519	Volume: 229.125
Hydrophobic surface: 295.136	Hydrophilic surface: 162.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01895038
IBS-ZINC04811379