NCID-ZINC01586438

MMsINC code: MMs02242553

• Type: Neutral
• Formula: C₅H₈N₃+
• SMILES: [NH+](CC#N)(CC#N)C
• InChI: InChI=1/C5H7N3/c1-8(4-2-6)5-3-7/h4-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=25.4237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 110.14 g/mol
• logS: -0.21878
• SlogP: -1.45173
• Reactive groups: 0

Topological Properties

• Globularity: 0.202583
• Sterimol/B1: 1.99204
• Sterimol/B2: 2.57733
• Sterimol/B3: 3.21374
• Sterimol/B4: 4.71318
• Sterimol/L: 10.6855

Surface and Volume Properties

• Accessible surface: 297.672
• Positive charged surface: 201.608
• Negative charged surface: 96.0638
• Volume: 121.125
• Hydrophobic surface: 101.718
• Hydrophilic surface: 195.954

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