OAKWOOD-ZINC02581098

MMsINC code: MMs02547085

• Type: Ionized
• Formula: C₈H₉N₂O+
• SMILES: O=Cc1cc(ccc1)C(=[NH2+])N
• InChI: InChI=1/C8H8N2O/c9-8(10)7-3-1-2-6(4-7)5-11/h1-5H,(H3,9,10)/p+1

Potential Energy
Epot(MMFF94)=20.9333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.173 g/mol
• logS: -1.81948
• SlogP: -1.0365
• Reactive groups: 1

Topological Properties

• Globularity: 0.0715593
• Sterimol/B1: 2.36923
• Sterimol/B2: 2.52196
• Sterimol/B3: 3.0128
• Sterimol/B4: 5.81402
• Sterimol/L: 10.8674

Surface and Volume Properties

• Accessible surface: 340.227
• Positive charged surface: 227.076
• Negative charged surface: 113.151
• Volume: 149.125
• Hydrophobic surface: 153.036
• Hydrophilic surface: 187.191

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