APOLLO-ZINC00153939

MMsINC code: MMs00044161

• Type: Neutral
• Formula: C₈H₁₃N₂+
• SMILES: [NH2+](Cc1ccc(N)cc1)C
• InChI: InChI=1/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3/p+1

Potential Energy
Epot(MMFF94)=22.7713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 137.206 g/mol
• logS: -0.82187
• SlogP: 0.2284
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567341
• Sterimol/B1: 2.47969
• Sterimol/B2: 3.14467
• Sterimol/B3: 3.64658
• Sterimol/B4: 3.64891
• Sterimol/L: 11.7804

Surface and Volume Properties

• Accessible surface: 353.975
• Positive charged surface: 279.29
• Negative charged surface: 74.6847
• Volume: 153.75
• Hydrophobic surface: 229.191
• Hydrophilic surface: 124.784

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