NCID-ZINC01458850

MMsINC code: MMs02218639

• Type: Neutral
• Formula: C₆H₁₄N₃+
• SMILES: [NH2+]=C(NC1CCCC1)N
• InChI: InChI=1/C6H13N3/c7-6(8)9-5-3-1-2-4-5/h5H,1-4H2,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-58.9862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.199 g/mol
• logS: -0.84261
• SlogP: -1.4076
• Reactive groups: 0

Topological Properties

• Globularity: 0.133017
• Sterimol/B1: 2.47923
• Sterimol/B2: 2.71139
• Sterimol/B3: 3.90332
• Sterimol/B4: 4.07634
• Sterimol/L: 10.4298

Surface and Volume Properties

• Accessible surface: 326.901
• Positive charged surface: 275.055
• Negative charged surface: 51.8464
• Volume: 139.75
• Hydrophobic surface: 187.956
• Hydrophilic surface: 138.945

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