NCID-ZINC04353403

MMsINC code: MMs02383776

• Type: Ionized
• Formula: C₂₄H₂₃N₈O₉-3
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)NC(CCC(=O)[O-])C(=O)[O-])N
• InChI: InChI=1/C24H26N8O9/c25-24-31-19-18(22(39)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(37)29-14(5-7-16(33)34)21(38)30-15(23(40)41)6-8-17(35)36/h1-4,10,14-15,26H,5-9H2,(H,29,37)(H,30,38)(H,33,34)(H,35,36)(H,40,41)(H3,25,27,31,32,39)/p-3/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=99.6655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.495 g/mol
• logS: -3.05879
• SlogP: -4.562
• Reactive groups: 0

Topological Properties

• Globularity: 0.067341
• Sterimol/B1: 2.91789
• Sterimol/B2: 3.92224
• Sterimol/B3: 6.96281
• Sterimol/B4: 8.98564
• Sterimol/L: 23.8723

Surface and Volume Properties

• Accessible surface: 873.398
• Positive charged surface: 473.737
• Negative charged surface: 399.661
• Volume: 480.125
• Hydrophobic surface: 296.496
• Hydrophilic surface: 576.902

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 6
• 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