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MMsINC code: MMs00925107

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C(NC1CCCCC1)c1cccnc1C(=O)[O-]

InChI:

InChI=1/C13H16N2O3/c16-12(15-9-5-2-1-3-6-9)10-7-4-8-14-11(10)13(17)18/h4,7-9H,1-3,5-6H2,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5152 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.12678	SlogP: 0.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0543641	Sterimol/B1: 2.64845	Sterimol/B2: 3.07642	Sterimol/B3: 3.15247
Sterimol/B4: 6.2484	Sterimol/L: 14.4082

Surface and Volume Properties
Accessible surface: 456.983	Positive charged surface: 301.348	Negative charged surface: 155.635	Volume: 233.625
Hydrophobic surface: 344.347	Hydrophilic surface: 112.636

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:

MMs00925106
CHEMDIV-ZINC04077544