PUBCHEM-ZINC04502579

MMsINC code: MMs03126387

• Type: Neutral
• Formula: C₈H₈N₂O
• SMILES: O=Cc1ccc(cc1)C(N)=N
• InChI: InChI=1/C8H8N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-5H,(H3,9,10)

Potential Energy
Epot(MMFF94)=32.3234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.165 g/mol
• logS: -1.84387
• SlogP: 0.78317
• Reactive groups: 1

Topological Properties

• Globularity: 1.60028e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09844
• Sterimol/B3: 2.54009
• Sterimol/B4: 4.87088
• Sterimol/L: 11.0389

Surface and Volume Properties

• Accessible surface: 321.671
• Positive charged surface: 185.85
• Negative charged surface: 135.821
• Volume: 144.875
• Hydrophobic surface: 149.544
• Hydrophilic surface: 172.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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