NCID-ZINC05189589

MMsINC code: MMs02447263

• Type: Neutral
• Formula: C₁₂H₁₂ClN₅O₄
• SMILES: Clc1nc(N)c2c(n1)n(cc2C#N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H12ClN5O4/c13-12-16-9(15)6-4(1-14)2-18(10(6)17-12)11-8(21)7(20)5(3-19)22-11/h2,5,7-8,11,19-21H,3H2,(H2,15,16,17)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=92.1273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.712 g/mol
• logS: -2.9924
• SlogP: -0.754416
• Reactive groups: 1

Topological Properties

• Globularity: 0.0639126
• Sterimol/B1: 2.91032
• Sterimol/B2: 3.71315
• Sterimol/B3: 4.69218
• Sterimol/B4: 7.00291
• Sterimol/L: 12.9631

Surface and Volume Properties

• Accessible surface: 510.225
• Positive charged surface: 282.426
• Negative charged surface: 221.937
• Volume: 262
• Hydrophobic surface: 185.81
• Hydrophilic surface: 324.415

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