SIAL-ZINC05295094

MMsINC code: MMs03927744

• Type: Neutral
• Formula: C₁₄H₂₄N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)Cc1nc[nH]c1)CCCCN
• InChI: InChI=1/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=89.0896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.384 g/mol
• logS: -0.50606
• SlogP: -1.90593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672881
• Sterimol/B1: 2.25926
• Sterimol/B2: 2.54075
• Sterimol/B3: 4.77702
• Sterimol/B4: 9.10261
• Sterimol/L: 16.5642

Surface and Volume Properties

• Accessible surface: 611.805
• Positive charged surface: 468.939
• Negative charged surface: 142.866
• Volume: 314.375
• Hydrophobic surface: 280.497
• Hydrophilic surface: 331.308

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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