NCID-ZINC05202871

MMsINC code: MMs02448448

• Type: Neutral
• Formula: C₁₂H₁₄ClN₅O₅
• SMILES: Clc1nc(N)c2c(n1)n(cc2C(=O)N)C1OC(CO)C(O)C1O
• InChI: InChI=1/C12H14ClN5O5/c13-12-16-8(14)5-3(9(15)22)1-18(10(5)17-12)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H2,15,22)(H2,14,16,17)/t4-,6+,7-,11-/m0/s1

Potential Energy
Epot(MMFF94)=65.485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.727 g/mol
• logS: -2.89359
• SlogP: -1.5272
• Reactive groups: 1

Topological Properties

• Globularity: 0.0873415
• Sterimol/B1: 3.45683
• Sterimol/B2: 3.79957
• Sterimol/B3: 4.53864
• Sterimol/B4: 7.60875
• Sterimol/L: 13.799

Surface and Volume Properties

• Accessible surface: 535.581
• Positive charged surface: 324.96
• Negative charged surface: 205.41
• Volume: 272.5
• Hydrophobic surface: 195.268
• Hydrophilic surface: 340.313

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: 0
• Oprea's lead like rule: 1