MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02487922

Type: Ionized
Formula: C₁₆H₁₈N₃O₃+

SMILES:

Oc1ccccc1\C=N/NC(=O)C([NH3+])Cc1ccc(O)cc1

InChI:

InChI=1/C16H17N3O3/c17-14(9-11-5-7-13(20)8-6-11)16(22)19-18-10-12-3-1-2-4-15(12)21/h1-8,10,14,20-21H,9,17H2,(H,19,22)/p+1/b18-10-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6347 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.54269	SlogP: 0.40107	Reactive groups: 0

Topological Properties
Globularity: 0.0805366	Sterimol/B1: 2.26055	Sterimol/B2: 3.15993	Sterimol/B3: 4.53387
Sterimol/B4: 7.33853	Sterimol/L: 15.3286

Surface and Volume Properties
Accessible surface: 558.251	Positive charged surface: 349.985	Negative charged surface: 208.266	Volume: 289.125
Hydrophobic surface: 338.607	Hydrophilic surface: 219.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02487921
NCID-ZINC05707081