APOLLO-ZINC00160882

MMsINC code: MMs00045972

• Type: Neutral
• Formula: C₅H₁₂N₃+
• SMILES: [NH2+]=C(N)N1CCCC1
• InChI: InChI=1/C5H11N3/c6-5(7)8-3-1-2-4-8/h1-4H2,(H3,6,7)/p+1

Potential Energy
Epot(MMFF94)=-55.1377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.172 g/mol
• logS: -0.33308
• SlogP: -1.844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0937274
• Sterimol/B1: 2.57238
• Sterimol/B2: 2.72021
• Sterimol/B3: 3.15859
• Sterimol/B4: 4.1141
• Sterimol/L: 8.92786

Surface and Volume Properties

• Accessible surface: 301.94
• Positive charged surface: 260.418
• Negative charged surface: 41.522
• Volume: 123.125
• Hydrophobic surface: 177.038
• Hydrophilic surface: 124.902

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