MMsINC Database Search


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MMsINC code: MMs00005842

Type: Neutral
Formula: C₈H₈N₂O

SMILES:

OCc1[nH]c2c(n1)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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5056 kcal/mol

Physical Properties
Molecular Weight: 148.165 g/mol	logS: -1.40742	SlogP: 1.3216	Reactive groups: 0

Topological Properties
Globularity: 0.0121155	Sterimol/B1: 2.37337	Sterimol/B2: 2.37674	Sterimol/B3: 3.16511
Sterimol/B4: 4.73153	Sterimol/L: 11.3548

Surface and Volume Properties
Accessible surface: 340.857	Positive charged surface: 218.065	Negative charged surface: 122.791	Volume: 142.75
Hydrophobic surface: 229.857	Hydrophilic surface: 111

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.