APOLLO-ZINC00153945

MMsINC code: MMs00044167

• Type: Neutral
• Formula: C₈H₁₃N₂+
• SMILES: [NH3+]Cc1cc(NC)ccc1
• InChI: InChI=1/C8H12N2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,6,9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=21.8058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.206 g/mol
• logS: -0.82187
• SlogP: 0.7366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0606594
• Sterimol/B1: 2.49337
• Sterimol/B2: 2.69487
• Sterimol/B3: 2.84182
• Sterimol/B4: 5.25698
• Sterimol/L: 11.2241

Surface and Volume Properties

• Accessible surface: 350.45
• Positive charged surface: 287.606
• Negative charged surface: 62.8435
• Volume: 153.375
• Hydrophobic surface: 248.711
• Hydrophilic surface: 101.739

Pharmacophoric Properties

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