NCID-ZINC05352198

MMsINC code: MMs02454245

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=86.2445 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: 0.184111
• Sterimol/B1: 2.53372
• Sterimol/B2: 3.89197
• Sterimol/B3: 4.2762
• Sterimol/B4: 8.14139
• Sterimol/L: 13.4496

Surface and Volume Properties

• Accessible surface: 568.4
• Positive charged surface: 344.767
• Negative charged surface: 223.634
• Volume: 303.25
• Hydrophobic surface: 316.631
• Hydrophilic surface: 251.769

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