MMsINC Database Search


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MMsINC code: MMs02347865

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

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

InChI:

InChI=1/C8H10N2O/c1-9-8(11)7-4-3-5-10(2)6-7/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7058 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.14249	SlogP: 0.2299	Reactive groups: 0

Topological Properties
Globularity: 0.018876	Sterimol/B1: 2.37555	Sterimol/B2: 2.51086	Sterimol/B3: 3.1474
Sterimol/B4: 4.87342	Sterimol/L: 11.8365

Surface and Volume Properties
Accessible surface: 357.234	Positive charged surface: 294.997	Negative charged surface: 62.237	Volume: 156.25
Hydrophobic surface: 248.798	Hydrophilic surface: 108.436

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.