NCID-ZINC04896015

MMsINC code: MMs02413174

• Type: Neutral
• Formula: C₁₃H₁₆Cl₃N₅O₇
• SMILES: ClC(Cl)(Cl)C1OC(C(O)C(O)C(O)CO)C(O1)n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C13H16Cl3N5O7/c14-13(15,16)11-27-7(6(25)5(24)3(23)1-22)10(28-11)21-2-18-4-8(21)19-12(17)20-9(4)26/h2-3,5-7,10-11,22-25H,1H2,(H3,17,19,20,26)/t3-,5-,6-,7+,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=95.5508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.658 g/mol
• logS: -2.89425
• SlogP: -1.2266
• Reactive groups: 0

Topological Properties

• Globularity: 0.132954
• Sterimol/B1: 2.75875
• Sterimol/B2: 5.16145
• Sterimol/B3: 6.08206
• Sterimol/B4: 7.35457
• Sterimol/L: 14.2511

Surface and Volume Properties

• Accessible surface: 618.825
• Positive charged surface: 315.435
• Negative charged surface: 303.39
• Volume: 343.5
• Hydrophobic surface: 132.27
• Hydrophilic surface: 486.555

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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