NCID-ZINC01716279

MMsINC code: MMs02341928

• Type: Neutral
• Formula: C₇H₁₂N₃+
• SMILES: [NH2+]=C(N1CCCCC1)C#N
• InChI: InChI=1/C7H11N3/c8-6-7(9)10-4-2-1-3-5-10/h9H,1-5H2/p+1

Potential Energy
Epot(MMFF94)=12.2133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.194 g/mol
• logS: -0.96501
• SlogP: -0.846516
• Reactive groups: 0

Topological Properties

• Globularity: 0.164042
• Sterimol/B1: 2.87668
• Sterimol/B2: 3.14916
• Sterimol/B3: 3.69487
• Sterimol/B4: 4.22022
• Sterimol/L: 9.54424

Surface and Volume Properties

• Accessible surface: 332.811
• Positive charged surface: 251.939
• Negative charged surface: 80.8725
• Volume: 147.875
• Hydrophobic surface: 183.791
• Hydrophilic surface: 149.02

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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