MMsINC Database Search


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MMsINC code: MMs02911465

Type: Neutral
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O(CC)c1ccccc1\C=N\NC(=O)C[n+]1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-2-21-15-9-5-4-8-14(15)12-17-18-16(20)13-19-10-6-3-7-11-19/h3-12H,2,13H2,1H3/p+1/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.171 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -2.55366	SlogP: 1.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0455313	Sterimol/B1: 2.57061	Sterimol/B2: 3.62176	Sterimol/B3: 3.62298
Sterimol/B4: 7.47507	Sterimol/L: 16.3814

Surface and Volume Properties
Accessible surface: 551.88	Positive charged surface: 391.731	Negative charged surface: 160.148	Volume: 286.5
Hydrophobic surface: 439.054	Hydrophilic surface: 112.826

Pharmacophoric Properties
Hydrogen bond donors: 1	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.