NCID-ZINC01701925

MMsINC code: MMs02331340

• Type: Tautomer
• Formula: C₈H₁₄N₂+2
• SMILES: [NH2+]([NH2+]C)Cc1ccccc1
• InChI: InChI=1/C8H14N2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7,9-10H2,1H3/q+2

Potential Energy
Epot(MMFF94)=94.4221 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.214 g/mol
• logS: -0.59232
• SlogP: -0.8754
• Reactive groups: 1

Topological Properties

• Globularity: 0.097095
• Sterimol/B1: 2.07463
• Sterimol/B2: 3.65235
• Sterimol/B3: 3.65627
• Sterimol/B4: 3.97915
• Sterimol/L: 12.217

Surface and Volume Properties

• Accessible surface: 361.879
• Positive charged surface: 276.321
• Negative charged surface: 85.5584
• Volume: 158
• Hydrophobic surface: 272.552
• Hydrophilic surface: 89.327

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