IBS-ZINC02236368

MMsINC code: MMs01811835

• Type: Neutral
• Formula: C₆H₁₆N₄+2
• SMILES: [NH2+]=C(N)N1CC[NH+](CC1)C
• InChI: InChI=1/C6H14N4/c1-9-2-4-10(5-3-9)6(7)8/h2-5H2,1H3,(H3,7,8)/p+2

Potential Energy
Epot(MMFF94)=-6.22415 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.222 g/mol
• logS: 0.19696
• SlogP: -4.1095
• Reactive groups: 0

Topological Properties

• Globularity: 0.119612
• Sterimol/B1: 2.55905
• Sterimol/B2: 3.59924
• Sterimol/B3: 3.59958
• Sterimol/B4: 3.7979
• Sterimol/L: 10.5233

Surface and Volume Properties

• Accessible surface: 347.634
• Positive charged surface: 326.795
• Negative charged surface: 20.8397
• Volume: 155.375
• Hydrophobic surface: 177.469
• Hydrophilic surface: 170.165

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 4
• 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