NCID-ZINC04876875

MMsINC code: MMs02411093

• Type: Neutral
• Formula: C₁₃H₁₅Cl₃N₄O₇
• SMILES: ClC(Cl)(Cl)C1OC(C(O)C(O)C(O)CO)C(O1)n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C13H15Cl3N4O7/c14-13(15,16)12-26-8(7(24)6(23)4(22)1-21)11(27-12)20-3-19-5-9(20)17-2-18-10(5)25/h2-4,6-8,11-12,21-24H,1H2,(H,17,18,25)/t4-,6-,7-,8+,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=149.374 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.643 g/mol
• logS: -2.84332
• SlogP: -0.513
• Reactive groups: 0

Topological Properties

• Globularity: 0.237441
• Sterimol/B1: 2.3527
• Sterimol/B2: 2.96013
• Sterimol/B3: 5.42966
• Sterimol/B4: 10.9394
• Sterimol/L: 13.5728

Surface and Volume Properties

• Accessible surface: 578.09
• Positive charged surface: 300.324
• Negative charged surface: 277.766
• Volume: 330.75
• Hydrophobic surface: 152.545
• Hydrophilic surface: 425.545

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1