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MMsINC code: MMs03142382

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

O1CCN(CC1)c1ccccc1Nc1ncccc1C(=O)[O-]

InChI:

InChI=1/C16H17N3O3/c20-16(21)12-4-3-7-17-15(12)18-13-5-1-2-6-14(13)19-8-10-22-11-9-19/h1-7H,8-11H2,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7766 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -2.50706	SlogP: 1.0253	Reactive groups: 0

Topological Properties
Globularity: 0.10926	Sterimol/B1: 2.48887	Sterimol/B2: 2.913	Sterimol/B3: 4.02185
Sterimol/B4: 8.86895	Sterimol/L: 12.9872

Surface and Volume Properties
Accessible surface: 498.115	Positive charged surface: 336.013	Negative charged surface: 162.103	Volume: 281.625
Hydrophobic surface: 405.831	Hydrophilic surface: 92.284

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

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Parent related molecule:

MMs03142381
PUBCHEM-ZINC04618580