MMsINC Database Search


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

MMsINC code: MMs02199929

Type: Neutral
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(N)c1ccc[n+](c1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C12H17N3O2/c1-12(2,3)14-10(16)8-15-6-4-5-9(7-15)11(13)17/h4-7H,8H2,1-3H3,(H2-,13,14,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8635 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.40268	SlogP: 0.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0922947	Sterimol/B1: 2.62238	Sterimol/B2: 2.83305	Sterimol/B3: 4.41899
Sterimol/B4: 6.03686	Sterimol/L: 14.2747

Surface and Volume Properties
Accessible surface: 475.529	Positive charged surface: 331.906	Negative charged surface: 143.623	Volume: 237.125
Hydrophobic surface: 262.045	Hydrophilic surface: 213.484

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.