NCID-ZINC01557715

MMsINC code: MMs02220842

• Type: Neutral
• Formula: C₁₅H₁₇N₉O₅
• SMILES: O=C1NC(=NC(=N1)NC(Cc1nc[nH]c1)C(O)=O)NC(Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C15H17N9O5/c25-11(26)9(1-7-3-16-5-18-7)20-13-22-14(24-15(29)23-13)21-10(12(27)28)2-8-4-17-6-19-8/h3-6,9-10H,1-2H2,(H,16,18)(H,17,19)(H,25,26)(H,27,28)(H3,20,21,22,23,24,29)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=-36.7416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.359 g/mol
• logS: -1.77921
• SlogP: -1.56126
• Reactive groups: 0

Topological Properties

• Globularity: 0.181239
• Sterimol/B1: 4.58565
• Sterimol/B2: 4.89969
• Sterimol/B3: 5.63776
• Sterimol/B4: 6.13574
• Sterimol/L: 14.4867

Surface and Volume Properties

• Accessible surface: 664.809
• Positive charged surface: 465.138
• Negative charged surface: 199.671
• Volume: 337.875
• Hydrophobic surface: 248.064
• Hydrophilic surface: 416.745

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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