PUBCHEM-ZINC06580903

MMsINC code: MMs03807350

• Type: Neutral
• Formula: C₇H₈N-
• SMILES: [NH-]Cc1ccccc1
• InChI: InChI=1/C7H8N/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2/q-1

Potential Energy
Epot(MMFF94)=20.5767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.148 g/mol
• logS: -1.07419
• SlogP: 1.7359
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563805
• Sterimol/B1: 2.44329
• Sterimol/B2: 2.99718
• Sterimol/B3: 3.61723
• Sterimol/B4: 3.61752
• Sterimol/L: 9.74629

Surface and Volume Properties

• Accessible surface: 295.127
• Positive charged surface: 172.335
• Negative charged surface: 122.792
• Volume: 119.375
• Hydrophobic surface: 236.84
• Hydrophilic surface: 58.287

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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