NCID-ZINC05202339

MMsINC code: MMs02447945

• Type: Neutral
• Formula: C₁₂H₁₅ClN₆O₅
• SMILES: Clc1nc(N)c2c(n1)n(cc2C(NO)=N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H15ClN6O5/c13-12-16-9(15)5-3(8(14)18-23)1-19(10(5)17-12)11-7(22)6(21)4(2-20)24-11/h1,4,6-7,11,20-23H,2H2,(H2,14,18)(H2,15,16,17)/t4-,6+,7-,11-/m0/s1

Potential Energy
Epot(MMFF94)=99.5733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.742 g/mol
• logS: -2.89774
• SlogP: -1.32193
• Reactive groups: 1

Topological Properties

• Globularity: 0.0839579
• Sterimol/B1: 3.06104
• Sterimol/B2: 3.16212
• Sterimol/B3: 4.05175
• Sterimol/B4: 8.89111
• Sterimol/L: 13.5806

Surface and Volume Properties

• Accessible surface: 559.612
• Positive charged surface: 336.463
• Negative charged surface: 218.243
• Volume: 283.875
• Hydrophobic surface: 195.72
• Hydrophilic surface: 363.892

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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