NCID-ZINC05352195

MMsINC code: MMs02454243

• Type: Neutral
• Formula: C₁₂H₁₅ClN₈O₅
• SMILES: Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)N(N=O)C)C1O
• InChI: InChI=1/C12H15ClN8O5/c1-20(19-25)12(24)16-5-4(2-22)26-10(7(5)23)21-3-15-6-8(14)17-11(13)18-9(6)21/h3-5,7,10,22-23H,2H2,1H3,(H,16,24)(H2,14,17,18)/t4-,5-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=76.4223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.756 g/mol
• logS: -2.94839
• SlogP: -0.9006
• Reactive groups: 1

Topological Properties

• Globularity: 0.0522742
• Sterimol/B1: 3.02299
• Sterimol/B2: 4.1703
• Sterimol/B3: 4.76392
• Sterimol/B4: 6.71444
• Sterimol/L: 17.0736

Surface and Volume Properties

• Accessible surface: 591.512
• Positive charged surface: 356.266
• Negative charged surface: 235.246
• Volume: 303.625
• Hydrophobic surface: 332.044
• Hydrophilic surface: 259.468

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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