MMsINC Database Search


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MMsINC code: MMs03428124

Type: Neutral
Formula: C₇H₉N₂O+

SMILES:

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

InChI:

InChI=1/C7H9N2O/c1-6(10)7-3-2-4-9(8)5-7/h2-5H,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5485 kcal/mol

Physical Properties
Molecular Weight: 137.162 g/mol	logS: -0.39455	SlogP: -0.1095	Reactive groups: 0

Topological Properties
Globularity: 0.0151472	Sterimol/B1: 2.37476	Sterimol/B2: 2.37535	Sterimol/B3: 3.73115
Sterimol/B4: 4.5354	Sterimol/L: 10.6158

Surface and Volume Properties
Accessible surface: 316.377	Positive charged surface: 217.357	Negative charged surface: 99.0196	Volume: 137.5
Hydrophobic surface: 174.905	Hydrophilic surface: 141.472

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