NCID-ZINC01577756

MMsINC code: MMs02235945

• Type: Neutral
• Formula: C₇H₁₀N₃+
• SMILES: [NH2+]1C(CCCC1C#N)C#N
• InChI: InChI=1/C7H9N3/c8-4-6-2-1-3-7(5-9)10-6/h6-7,10H,1-3H2/p+1/t6-,7+

Potential Energy
Epot(MMFF94)=19.8226 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 136.178 g/mol
• logS: -0.84198
• SlogP: -0.481932
• Reactive groups: 0

Topological Properties

• Globularity: 0.204817
• Sterimol/B1: 2.45625
• Sterimol/B2: 2.82115
• Sterimol/B3: 2.95102
• Sterimol/B4: 5.54154
• Sterimol/L: 10.5568

Surface and Volume Properties

• Accessible surface: 330.117
• Positive charged surface: 213.101
• Negative charged surface: 117.016
• Volume: 142.375
• Hydrophobic surface: 152.3
• Hydrophilic surface: 177.817

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1