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TYGER-ZINC04203583

MMsINC code: MMs03950585

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

Oc1ccc(cc1)CC(N)=N

InChI:

InChI=1/C8H10N2O/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H3,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2797 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.53728	SlogP: 0.87064	Reactive groups: 1

Topological Properties
Globularity: 0.0996384	Sterimol/B1: 2.42358	Sterimol/B2: 2.62033	Sterimol/B3: 3.75925
Sterimol/B4: 4.82112	Sterimol/L: 11.5149

Surface and Volume Properties
Accessible surface: 342.457	Positive charged surface: 224.575	Negative charged surface: 117.882	Volume: 149.125
Hydrophobic surface: 179.783	Hydrophilic surface: 162.674

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs03950586
TYGER-ZINC04203583