MMsINC Database Search


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MMsINC code: MMs03248764

Type: Neutral
Formula: C₆H₉N₂O+

SMILES:

O(C)c1ccc[n+](N)c1

InChI:

InChI=1/C6H9N2O/c1-9-6-3-2-4-8(7)5-6/h2-5H,7H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2482 kcal/mol

Physical Properties
Molecular Weight: 125.151 g/mol	logS: -0.13266	SlogP: -0.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0166345	Sterimol/B1: 2.37396	Sterimol/B2: 2.37643	Sterimol/B3: 3.08333
Sterimol/B4: 4.76505	Sterimol/L: 10.3932

Surface and Volume Properties
Accessible surface: 305.53	Positive charged surface: 248.934	Negative charged surface: 56.5959	Volume: 125.75
Hydrophobic surface: 193.437	Hydrophilic surface: 112.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.