PUBCHEM-ZINC01594968

MMsINC code: MMs02815754

• Type: Ionized
• Formula: C₇H₁₃N₄+
• SMILES: [NH3+]CCc1cnc(nc1N)C
• InChI: InChI=1/C7H12N4/c1-5-10-4-6(2-3-8)7(9)11-5/h4H,2-3,8H2,1H3,(H2,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=5.76353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.209 g/mol
• logS: -0.01417
• SlogP: -0.84841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677028
• Sterimol/B1: 2.56557
• Sterimol/B2: 3.19219
• Sterimol/B3: 3.57377
• Sterimol/B4: 4.52921
• Sterimol/L: 11.7581

Surface and Volume Properties

• Accessible surface: 365.878
• Positive charged surface: 298.457
• Negative charged surface: 67.4215
• Volume: 160.25
• Hydrophobic surface: 185.999
• Hydrophilic surface: 179.879

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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