NCID-ZINC05052841

MMsINC code: MMs02434197

• Type: Tautomer
• Formula: C₅H₁₃N₅
• SMILES: N(CCC)C(NC(N)=N)=N
• InChI: InChI=1/C5H13N5/c1-2-3-9-5(8)10-4(6)7/h2-3H2,1H3,(H6,6,7,8,9,10)

Potential Energy
Epot(MMFF94)=-39.3997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.194 g/mol
• logS: -0.86935
• SlogP: -0.59616
• Reactive groups: 0

Topological Properties

• Globularity: 0.0631566
• Sterimol/B1: 2.71649
• Sterimol/B2: 2.82305
• Sterimol/B3: 2.8609
• Sterimol/B4: 3.30992
• Sterimol/L: 12.4369

Surface and Volume Properties

• Accessible surface: 362.382
• Positive charged surface: 274.686
• Negative charged surface: 87.6965
• Volume: 147.25
• Hydrophobic surface: 130.134
• Hydrophilic surface: 232.248

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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