MMsINC Database Search


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MMsINC code: MMs00482451

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(N)C(NC(=O)C([NH3+])C)Cc1ccccc1

InChI:

InChI=1/C12H17N3O2/c1-8(13)12(17)15-10(11(14)16)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H2,14,16)(H,15,17)/p+1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.844 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.86522	SlogP: -1.17043	Reactive groups: 0

Topological Properties
Globularity: 0.189136	Sterimol/B1: 2.45791	Sterimol/B2: 2.8428	Sterimol/B3: 4.99099
Sterimol/B4: 6.52385	Sterimol/L: 11.6807

Surface and Volume Properties
Accessible surface: 476.728	Positive charged surface: 320.028	Negative charged surface: 156.7	Volume: 236.75
Hydrophobic surface: 278.869	Hydrophilic surface: 197.859

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

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:

MMs00482450
BACHEM-ZINC01607158