NCID-ZINC01700381

MMsINC code: MMs02330135

• Type: Neutral
• Formula: C₆H₁₆N₃+
• SMILES: [NH2+]=C(NCC(C)(C)C)N
• InChI: InChI=1/C6H15N3/c1-6(2,3)4-9-5(7)8/h4H2,1-3H3,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-56.1166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.215 g/mol
• logS: -0.81921
• SlogP: -1.3041
• Reactive groups: 0

Topological Properties

• Globularity: 0.171925
• Sterimol/B1: 3.26413
• Sterimol/B2: 3.35441
• Sterimol/B3: 3.6529
• Sterimol/B4: 3.65339
• Sterimol/L: 10.5989

Surface and Volume Properties

• Accessible surface: 346.574
• Positive charged surface: 277.597
• Negative charged surface: 68.9774
• Volume: 150.5
• Hydrophobic surface: 161.01
• Hydrophilic surface: 185.564

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