MMsINC Database Search


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MMsINC code: MMs02373044

Type: Ionized
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O=C([O-])C([NH3+])Cc1c2cc(ccc2[nH]c1C)C[NH3+]

InChI:

InChI=1/C13H17N3O2/c1-7-9(5-11(15)13(17)18)10-4-8(6-14)2-3-12(10)16-7/h2-4,11,16H,5-6,14-15H2,1H3,(H,17,18)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8851 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.58699	SlogP: -1.61251	Reactive groups: 0

Topological Properties
Globularity: 0.0943511	Sterimol/B1: 2.56776	Sterimol/B2: 3.18418	Sterimol/B3: 3.69846
Sterimol/B4: 7.5852	Sterimol/L: 12.6592

Surface and Volume Properties
Accessible surface: 474.091	Positive charged surface: 328.154	Negative charged surface: 143.033	Volume: 243.375
Hydrophobic surface: 239.542	Hydrophilic surface: 234.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 2
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:

MMs02373043
NCID-ZINC01859282