SIAL-ZINC03922521

MMsINC code: MMs03915576

• Type: Neutral
• Formula: C₁₂H₂₂N₆O₆
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(N)CCCNC(N)=N)CC(O)=O
• InChI: InChI=1/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=5.63254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.344 g/mol
• logS: -0.22472
• SlogP: -3.26273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661239
• Sterimol/B1: 3.93373
• Sterimol/B2: 4.39999
• Sterimol/B3: 4.40802
• Sterimol/B4: 5.57748
• Sterimol/L: 18.1463

Surface and Volume Properties

• Accessible surface: 624.069
• Positive charged surface: 423.587
• Negative charged surface: 200.482
• Volume: 301.875
• Hydrophobic surface: 170.593
• Hydrophilic surface: 453.476

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0