MMsINC Database Search


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MMsINC code: MMs03946085

Type: Neutral
Formula: C₈H₉N₂O+

SMILES:

OCc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0311 kcal/mol

Physical Properties
Molecular Weight: 149.173 g/mol	logS: -1.38303	SlogP: 0.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0120796	Sterimol/B1: 2.37425	Sterimol/B2: 2.37585	Sterimol/B3: 3.35092
Sterimol/B4: 4.55046	Sterimol/L: 11.3221

Surface and Volume Properties
Accessible surface: 342.195	Positive charged surface: 240.028	Negative charged surface: 102.167	Volume: 144.625
Hydrophobic surface: 202.126	Hydrophilic surface: 140.069

Pharmacophoric Properties
Hydrogen bond donors: 1	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.