ACROSORGANICS-ZINC00160340

MMsINC code: MMs00005913

• Type: Neutral
• Formula: C₉H₉N₂+
• SMILES: [nH+]1ccn(c1)-c1ccccc1
• InChI: InChI=1/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H/p+1

Potential Energy
Epot(MMFF94)=35.7094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.185 g/mol
• logS: -1.68258
• SlogP: 1.2914
• Reactive groups: 0

Topological Properties

• Globularity: 3.08354e-06
• Sterimol/B1: 2.09976
• Sterimol/B2: 2.10187
• Sterimol/B3: 3.63636
• Sterimol/B4: 3.67986
• Sterimol/L: 11.4199

Surface and Volume Properties

• Accessible surface: 337.765
• Positive charged surface: 247.519
• Negative charged surface: 90.2456
• Volume: 155.875
• Hydrophobic surface: 224.69
• Hydrophilic surface: 113.075

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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