PUBCHEM-ZINC03872813

MMsINC code: MMs03081501

• Type: Ionized
• Formula: C₆H₁₂N₃+
• SMILES: [NH3+]C(Cc1nc[nH]c1)C
• InChI: InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-7.35087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.183 g/mol
• logS: -0.17123
• SlogP: -0.41743
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687394
• Sterimol/B1: 2.83043
• Sterimol/B2: 2.95725
• Sterimol/B3: 3.23541
• Sterimol/B4: 3.89467
• Sterimol/L: 10.5007

Surface and Volume Properties

• Accessible surface: 323.107
• Positive charged surface: 274.54
• Negative charged surface: 48.5672
• Volume: 135
• Hydrophobic surface: 194.52
• Hydrophilic surface: 128.587

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1