MMsINC Database Search


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MMsINC code: MMs01660982

Type: Neutral
Formula: C₁₂H₁₈N₃O₃+

SMILES:

Oc1ccc[n+](c1)CC(=O)NC(=O)NC(C)(C)C

InChI:

InChI=1/C12H17N3O3/c1-12(2,3)14-11(18)13-10(17)8-15-6-4-5-9(16)7-15/h4-7H,8H2,1-3H3,(H2-,13,14,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6046 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -1.01714	SlogP: 0.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0773978	Sterimol/B1: 2.43906	Sterimol/B2: 2.55187	Sterimol/B3: 4.45563
Sterimol/B4: 5.22919	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 494.012	Positive charged surface: 351.472	Negative charged surface: 142.539	Volume: 243.75
Hydrophobic surface: 280.811	Hydrophilic surface: 213.201

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.