NCID-ZINC01728936

MMsINC code: MMs02352160

• Type: Neutral
• Formula: C₄H₁₀N₃+
• SMILES: [NH+]=1CCCNC=1N
• InChI: InChI=1/C4H9N3/c5-4-6-2-1-3-7-4/h1-3H2,(H3,5,6,7)/p+1

Potential Energy
Epot(MMFF94)=-73.4288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.145 g/mol
• logS: -0.13131
• SlogP: -2.625
• Reactive groups: 0

Topological Properties

• Globularity: 0.120325
• Sterimol/B1: 2.5724
• Sterimol/B2: 3.12214
• Sterimol/B3: 3.61384
• Sterimol/B4: 3.6149
• Sterimol/L: 8.52395

Surface and Volume Properties

• Accessible surface: 272.733
• Positive charged surface: 250.514
• Negative charged surface: 22.219
• Volume: 104.25
• Hydrophobic surface: 145.321
• Hydrophilic surface: 127.412

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 3
• 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