NCID-ZINC01648965

MMsINC code: MMs02289001

• Type: Tautomer
• Formula: C₆H₁₅N₃
• SMILES: N(C(CC)CC)C(N)=N
• InChI: InChI=1/C6H15N3/c1-3-5(4-2)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)

Potential Energy
Epot(MMFF94)=-20.8542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.207 g/mol
• logS: -0.96904
• SlogP: 0.65807
• Reactive groups: 0

Topological Properties

• Globularity: 0.236658
• Sterimol/B1: 2.95504
• Sterimol/B2: 2.98964
• Sterimol/B3: 3.12209
• Sterimol/B4: 5.51278
• Sterimol/L: 9.17029

Surface and Volume Properties

• Accessible surface: 331.238
• Positive charged surface: 242.18
• Negative charged surface: 89.0578
• Volume: 144
• Hydrophobic surface: 175.482
• Hydrophilic surface: 155.756

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 1
• 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