NCID-ZINC01648965

MMsINC code: MMs02289000

• Type: Neutral
• Formula: C₆H₁₆N₃+
• SMILES: [NH2+]=C(NC(CC)CC)N
• InChI: InChI=1/C6H15N3/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)/p+1

Potential Energy
Epot(MMFF94)=-64.0779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.215 g/mol
• logS: -0.94465
• SlogP: -1.1616
• Reactive groups: 0

Topological Properties

• Globularity: 0.259498
• Sterimol/B1: 2.73085
• Sterimol/B2: 2.93998
• Sterimol/B3: 3.07877
• Sterimol/B4: 5.93933
• Sterimol/L: 9.28797

Surface and Volume Properties

• Accessible surface: 343.567
• Positive charged surface: 278.214
• Negative charged surface: 65.3531
• Volume: 151.75
• Hydrophobic surface: 180.056
• Hydrophilic surface: 163.511

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