NCID-ZINC01679679

MMsINC code: MMs02314259

• Type: Tautomer
• Formula: C₈H₁₄N₂
• SMILES: [nH]1ccnc1C(CC)CC
• InChI: InChI=1/C8H14N2/c1-3-7(4-2)8-9-5-6-10-8/h5-7H,3-4H2,1-2H3,(H,9,10)

Potential Energy
Epot(MMFF94)=10.7398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.214 g/mol
• logS: -1.41537
• SlogP: 2.3133
• Reactive groups: 0

Topological Properties

• Globularity: 0.251421
• Sterimol/B1: 2.22768
• Sterimol/B2: 2.90354
• Sterimol/B3: 3.18053
• Sterimol/B4: 7.32979
• Sterimol/L: 9.25497

Surface and Volume Properties

• Accessible surface: 344.296
• Positive charged surface: 251.297
• Negative charged surface: 92.999
• Volume: 155.75
• Hydrophobic surface: 247.449
• Hydrophilic surface: 96.847

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• 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