OTAVA-ZINC06142281

MMsINC code: MMs02605255

• 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)=95.6317 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: 0.0401139
• Sterimol/B1: 2.4776
• Sterimol/B2: 2.52699
• Sterimol/B3: 4.21049
• Sterimol/B4: 7.1462
• Sterimol/L: 17.6554

Surface and Volume Properties

• Accessible surface: 553.788
• Positive charged surface: 417.912
• Negative charged surface: 135.876
• Volume: 283.25
• Hydrophobic surface: 218.814
• Hydrophilic surface: 334.974

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