MMsINC Database Search


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MMsINC code: MMs01227436

Type: Neutral
Formula: C₈H₁₁N₂O+

SMILES:

O=C(Nc1[n+](cccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3405 kcal/mol

Physical Properties
Molecular Weight: 151.189 g/mol	logS: -0.51707	SlogP: 0.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0308038	Sterimol/B1: 2.32002	Sterimol/B2: 2.52803	Sterimol/B3: 4.32101
Sterimol/B4: 4.32604	Sterimol/L: 11.024

Surface and Volume Properties
Accessible surface: 346.987	Positive charged surface: 250.327	Negative charged surface: 96.6599	Volume: 153.375
Hydrophobic surface: 259.7	Hydrophilic surface: 87.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.