NCID-ZINC05202863

MMsINC code: MMs02448435

• Type: Neutral
• Formula: C₁₀H₁₂ClN₄O₇P
• SMILES: Clc1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=26.4158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.654 g/mol
• logS: -1.76367
• SlogP: -1.7665
• Reactive groups: 0

Topological Properties

• Globularity: 0.073888
• Sterimol/B1: 2.67014
• Sterimol/B2: 4.22349
• Sterimol/B3: 5.22208
• Sterimol/B4: 5.39915
• Sterimol/L: 14.6721

Surface and Volume Properties

• Accessible surface: 536.298
• Positive charged surface: 303.322
• Negative charged surface: 232.977
• Volume: 267.625
• Hydrophobic surface: 205.91
• Hydrophilic surface: 330.388

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• 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