NCID-ZINC02022061

MMsINC code: MMs02377542

• Type: Tautomer
• Formula: C₇H₉N₃
• SMILES: N(CC=C)(CC#N)CC#N
• InChI: InChI=1/C7H9N3/c1-2-5-10(6-3-8)7-4-9/h2H,1,5-7H2

Potential Energy
Epot(MMFF94)=50.1689 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.17 g/mol
• logS: -0.7394
• SlogP: 0.521568
• Reactive groups: 0

Topological Properties

• Globularity: 0.13669
• Sterimol/B1: 2.61492
• Sterimol/B2: 3.63028
• Sterimol/B3: 3.67791
• Sterimol/B4: 3.87545
• Sterimol/L: 10.7586

Surface and Volume Properties

• Accessible surface: 333.492
• Positive charged surface: 202.432
• Negative charged surface: 131.059
• Volume: 145.375
• Hydrophobic surface: 131.086
• Hydrophilic surface: 202.406

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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