BACHEM-ZINC04899890

MMsINC code: MMs00485455

• Type: Neutral
• Formula: C₁₂H₂₂N₈O₂
• SMILES: O=C(NC(Cc1nc[nH]c1)C(=O)N)C(N)CCCNC(N)=N
• InChI: InChI=1/C12H22N8O2/c13-8(2-1-3-18-12(15)16)11(22)20-9(10(14)21)4-7-5-17-6-19-7/h5-6,8-9H,1-4,13H2,(H2,14,21)(H,17,19)(H,20,22)(H4,15,16,18)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=5.77629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.362 g/mol
• logS: -1.04362
• SlogP: -2.48716
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936754
• Sterimol/B1: 2.47056
• Sterimol/B2: 3.31542
• Sterimol/B3: 6.16196
• Sterimol/B4: 7.5256
• Sterimol/L: 16.6237

Surface and Volume Properties

• Accessible surface: 583.879
• Positive charged surface: 445.326
• Negative charged surface: 138.553
• Volume: 288
• Hydrophobic surface: 205.653
• Hydrophilic surface: 378.226

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0