NCID-ZINC05215246

MMsINC code: MMs02449442

• Type: Neutral
• Formula: C₁₂H₁₆ClN₇O₄
• SMILES: Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)NC)C1O
• InChI: InChI=1/C12H16ClN7O4/c1-15-12(23)17-5-4(2-21)24-10(7(5)22)20-3-16-6-8(14)18-11(13)19-9(6)20/h3-5,7,10,21-22H,2H2,1H3,(H2,14,18,19)(H2,15,17,23)/t4-,5+,7-,10+/m1/s1

Potential Energy
Epot(MMFF94)=54.7519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.758 g/mol
• logS: -2.51504
• SlogP: -1.2944
• Reactive groups: 1

Topological Properties

• Globularity: 0.0449687
• Sterimol/B1: 3.0025
• Sterimol/B2: 3.42833
• Sterimol/B3: 4.81916
• Sterimol/B4: 5.88315
• Sterimol/L: 16.9827

Surface and Volume Properties

• Accessible surface: 561.146
• Positive charged surface: 379.101
• Negative charged surface: 182.045
• Volume: 289.75
• Hydrophobic surface: 272.6
• Hydrophilic surface: 288.546

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 1