PUBCHEM-ZINC06125786

MMsINC code: MMs03549790

• Type: Ionized
• Formula: C₇H₁₄N₃+
• SMILES: [NH2+](Cc1cn(nc1)CC)C
• InChI: InChI=1/C7H13N3/c1-3-10-6-7(4-8-2)5-9-10/h5-6,8H,3-4H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.397744 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.21 g/mol
• logS: 0.24175
• SlogP: 0.129
• Reactive groups: 0

Topological Properties

• Globularity: 0.0695444
• Sterimol/B1: 2.51101
• Sterimol/B2: 2.72319
• Sterimol/B3: 3.54583
• Sterimol/B4: 4.48504
• Sterimol/L: 12.4333

Surface and Volume Properties

• Accessible surface: 369.547
• Positive charged surface: 315.793
• Negative charged surface: 53.7546
• Volume: 156.875
• Hydrophobic surface: 255.757
• Hydrophilic surface: 113.79

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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