NCID-ZINC05161101

MMsINC code: MMs02445516

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(N=NN2CCCC2)C(=O)NC1=O
• InChI: InChI=1/C13H19N5O6/c19-6-8-9(20)10(21)12(24-8)18-5-7(11(22)14-13(18)23)15-16-17-3-1-2-4-17/h5,8-10,12,19-21H,1-4,6H2,(H,14,22,23)/b16-15-/t8-,9+,10-,12+/m0/s1

Potential Energy
Epot(MMFF94)=153.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.324 g/mol
• logS: -0.30187
• SlogP: -1.7184
• Reactive groups: 0

Topological Properties

• Globularity: 0.137653
• Sterimol/B1: 3.51718
• Sterimol/B2: 3.82665
• Sterimol/B3: 4.7278
• Sterimol/B4: 4.98669
• Sterimol/L: 14.0418

Surface and Volume Properties

• Accessible surface: 526.223
• Positive charged surface: 366.232
• Negative charged surface: 159.991
• Volume: 284.625
• Hydrophobic surface: 299.882
• Hydrophilic surface: 226.341

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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