PUBCHEM-ZINC04772139

MMsINC code: MMs03168698

• Type: Neutral
• Formula: C₁₃H₁₅ClN₄O₅
• SMILES: Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)NC(=O)C
• InChI: InChI=1/C13H15ClN4O5/c1-5(20)16-8-2-6(14)9-12(17-8)18(4-15-9)13-11(22)10(21)7(3-19)23-13/h2,4,7,10-11,13,19,21-22H,3H2,1H3,(H,16,17,20)/t7-,10+,11+,13-/m0/s1

Potential Energy
Epot(MMFF94)=93.7962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.739 g/mol
• logS: -2.4971
• SlogP: -0.2499
• Reactive groups: 0

Topological Properties

• Globularity: 0.0797492
• Sterimol/B1: 2.4604
• Sterimol/B2: 3.54849
• Sterimol/B3: 4.4136
• Sterimol/B4: 9.40341
• Sterimol/L: 14.4796

Surface and Volume Properties

• Accessible surface: 541.4
• Positive charged surface: 355.386
• Negative charged surface: 186.015
• Volume: 282.5
• Hydrophobic surface: 332.492
• Hydrophilic surface: 208.908

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1