MMsINC Database Search


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MMsINC code: MMs02199933

Type: Neutral
Formula: C₁₂H₁₈N₃O₂+

SMILES:

O=C(N)c1cc[n+](cc1)CC(=O)NC(C)(C)C

InChI:

InChI=1/C12H17N3O2/c1-12(2,3)14-10(16)8-15-6-4-9(5-7-15)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)=61.6609 kcal/mol

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

Topological Properties
Globularity: 0.0933881	Sterimol/B1: 2.1463	Sterimol/B2: 3.00485	Sterimol/B3: 4.5246
Sterimol/B4: 5.51361	Sterimol/L: 15.042

Surface and Volume Properties
Accessible surface: 475.97	Positive charged surface: 336.116	Negative charged surface: 139.855	Volume: 237.5
Hydrophobic surface: 260.469	Hydrophilic surface: 215.501

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

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Ions/Tautomers related molecules: no related molecules available.