NCID-ZINC05640665

MMsINC code: MMs02481873

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₇
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C3N(C(O)C(O)(N3)C)C(=O)c2nc1
• InChI: InChI=1/C13H17N5O7/c1-13(24)11(23)18-9(22)5-8(15-12(18)16-13)17(3-14-5)10-7(21)6(20)4(2-19)25-10/h3-4,6-7,10-11,19-21,23-24H,2H2,1H3,(H,15,16)/t4-,6+,7+,10-,11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=96.8573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.307 g/mol
• logS: -0.46134
• SlogP: -3.3365
• Reactive groups: 0

Topological Properties

• Globularity: 0.0687689
• Sterimol/B1: 2.66247
• Sterimol/B2: 2.83445
• Sterimol/B3: 5.29473
• Sterimol/B4: 5.69057
• Sterimol/L: 16.1549

Surface and Volume Properties

• Accessible surface: 550.804
• Positive charged surface: 397.932
• Negative charged surface: 152.871
• Volume: 286.75
• Hydrophobic surface: 221.173
• Hydrophilic surface: 329.631

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0