ACROSORGANICS-ZINC01532560

MMsINC code: MMs00009039

• Type: Neutral
• Formula: C₅H₁₆N₄+2
• SMILES: [NH3+]CCCCNC(=[NH2+])N
• InChI: InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2

Potential Energy
Epot(MMFF94)=-59.9055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.211 g/mol
• logS: 0.0428
• SlogP: -3.3281
• Reactive groups: 0

Topological Properties

• Globularity: 0.0321713
• Sterimol/B1: 2.38245
• Sterimol/B2: 2.3848
• Sterimol/B3: 2.9924
• Sterimol/B4: 3.47057
• Sterimol/L: 12.9167

Surface and Volume Properties

• Accessible surface: 363.619
• Positive charged surface: 333.026
• Negative charged surface: 30.5931
• Volume: 147.875
• Hydrophobic surface: 133.038
• Hydrophilic surface: 230.581

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