OTAVA-ZINC06142278

MMsINC code: MMs02605249

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(O)=O)c2nc1
• InChI: InChI=1/C13H17N5O6/c19-3-6-9(22)10(23)13(24-6)18-5-17-8-11(14-2-1-7(20)21)15-4-16-12(8)18/h4-6,9-10,13,19,22-23H,1-3H2,(H,20,21)(H,14,15,16)/t6-,9+,10+,13-/m0/s1

Potential Energy
Epot(MMFF94)=82.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.308 g/mol
• logS: -0.91602
• SlogP: -1.5801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437189
• Sterimol/B1: 2.52066
• Sterimol/B2: 2.55843
• Sterimol/B3: 4.84364
• Sterimol/B4: 6.39623
• Sterimol/L: 18.5657

Surface and Volume Properties

• Accessible surface: 569.369
• Positive charged surface: 437.823
• Negative charged surface: 131.546
• Volume: 284.25
• Hydrophobic surface: 238.27
• Hydrophilic surface: 331.099

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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