NCID-ZINC05742967

MMsINC code: MMs02493817

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₇PS
• SMILES: S(C)c1ncnc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1O
• InChI: InChI=1/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=25.5829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.302 g/mol
• logS: -2.05078
• SlogP: -1.698
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519544
• Sterimol/B1: 2.91203
• Sterimol/B2: 3.08925
• Sterimol/B3: 3.93065
• Sterimol/B4: 7.31884
• Sterimol/L: 16.708

Surface and Volume Properties

• Accessible surface: 577.815
• Positive charged surface: 361.629
• Negative charged surface: 216.186
• Volume: 290.125
• Hydrophobic surface: 214.537
• Hydrophilic surface: 363.278

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