NCID-ZINC02022061

MMsINC code: MMs02377541

• Type: Neutral
• Formula: C₇H₁₀N₃+
• SMILES: [NH+](CC=C)(CC#N)CC#N
• InChI: InChI=1/C7H9N3/c1-2-5-10(6-3-8)7-4-9/h2H,1,5-7H2/p+1

Potential Energy
Epot(MMFF94)=21.782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.178 g/mol
• logS: -0.71501
• SlogP: -0.895532
• Reactive groups: 0

Topological Properties

• Globularity: 0.173643
• Sterimol/B1: 2.89701
• Sterimol/B2: 3.14698
• Sterimol/B3: 3.29982
• Sterimol/B4: 5.22232
• Sterimol/L: 11.2533

Surface and Volume Properties

• Accessible surface: 344.759
• Positive charged surface: 215.019
• Negative charged surface: 129.74
• Volume: 151.5
• Hydrophobic surface: 139.701
• Hydrophilic surface: 205.058

Pharmacophoric Properties

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