TIMTEC-ZINC05222723

MMsINC code: MMs03947872

• Type: Neutral
• Formula: C₁₆H₂₄N₆O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1N1CCC(CC1)C)N
• InChI: InChI=1/C16H24N6O5/c1-7-2-4-21(5-3-7)16-18-9-12(19-15(17)20-13(9)26)22(16)14-11(25)10(24)8(6-23)27-14/h7-8,10-11,14,23-25H,2-6H2,1H3,(H3,17,19,20,26)/t8-,10+,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=103.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.405 g/mol
• logS: -2.46418
• SlogP: -1.484
• Reactive groups: 0

Topological Properties

• Globularity: 0.118923
• Sterimol/B1: 3.97235
• Sterimol/B2: 4.07788
• Sterimol/B3: 4.36806
• Sterimol/B4: 7.68075
• Sterimol/L: 14.8105

Surface and Volume Properties

• Accessible surface: 606.184
• Positive charged surface: 461.497
• Negative charged surface: 144.687
• Volume: 336.5
• Hydrophobic surface: 278.014
• Hydrophilic surface: 328.17

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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