NCID-ZINC04934367

MMsINC code: MMs02417132

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₆PS
• SMILES: S=C1NC(=Nc2n(cnc12)C1OC(COP(O)(O)=O)C(O)C1)N
• InChI: InChI=1/C10H14N5O6PS/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/t4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-36.8935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.291 g/mol
• logS: -2.11083
• SlogP: -2.109
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823843
• Sterimol/B1: 2.92685
• Sterimol/B2: 3.91822
• Sterimol/B3: 4.75422
• Sterimol/B4: 6.12254
• Sterimol/L: 15.9899

Surface and Volume Properties

• Accessible surface: 567.857
• Positive charged surface: 344.287
• Negative charged surface: 223.57
• Volume: 277.375
• Hydrophobic surface: 162.79
• Hydrophilic surface: 405.067

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1