SIAL-ZINC03922524

MMsINC code: MMs03915577

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=1.87542 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: 0.032834
• Sterimol/B1: 2.66673
• Sterimol/B2: 3.63109
• Sterimol/B3: 4.5867
• Sterimol/B4: 6.40636
• Sterimol/L: 19.5906

Surface and Volume Properties

• Accessible surface: 625.929
• Positive charged surface: 431.122
• Negative charged surface: 194.807
• Volume: 301.75
• Hydrophobic surface: 172.227
• Hydrophilic surface: 453.702

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