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MMsINC code: MMs03142381

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.625 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.24661	SlogP: 2.36	Reactive groups: 0

Topological Properties
Globularity: 0.107593	Sterimol/B1: 2.45581	Sterimol/B2: 3.02698	Sterimol/B3: 4.42512
Sterimol/B4: 9.20527	Sterimol/L: 13.1513

Surface and Volume Properties
Accessible surface: 507.279	Positive charged surface: 372.927	Negative charged surface: 134.352	Volume: 279.25
Hydrophobic surface: 394.493	Hydrophilic surface: 112.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03142382
PUBCHEM-ZINC04618580