NCID-ZINC05811015

MMsINC code: MMs02500514

• Type: Neutral
• Formula: C₁₃H₂₁N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(N=NNC(C)(C)C)C(=O)NC1=O
• InChI: InChI=1/C13H21N5O6/c1-13(2,3)16-17-15-6-4-18(12(23)14-10(6)22)11-9(21)8(20)7(5-19)24-11/h4,7-9,11,19-21H,5H2,1-3H3,(H,15,16)(H,14,22,23)/t7-,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=97.2106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.34 g/mol
• logS: -0.65554
• SlogP: -1.4261
• Reactive groups: 0

Topological Properties

• Globularity: 0.204702
• Sterimol/B1: 3.23968
• Sterimol/B2: 3.70414
• Sterimol/B3: 4.53441
• Sterimol/B4: 7.60242
• Sterimol/L: 12.7048

Surface and Volume Properties

• Accessible surface: 519.171
• Positive charged surface: 322.052
• Negative charged surface: 197.12
• Volume: 298.375
• Hydrophobic surface: 221.867
• Hydrophilic surface: 297.304

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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