NCID-ZINC04900962

MMsINC code: MMs02415319

• Type: Neutral
• Formula: C₁₀H₁₁N₄O₆PS
• SMILES: S=C1N=CNc2n(cnc12)C1OC2C(OP(OC2)(O)=O)C1O
• InChI: InChI=1/C10H11N4O6PS/c15-6-7-4(1-18-21(16,17)20-7)19-10(6)14-3-13-5-8(14)11-2-12-9(5)22/h2-4,6-7,10,15H,1H2,(H,16,17)(H,11,12,22)/t4-,6-,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=55.4564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.26 g/mol
• logS: -2.35215
• SlogP: -1.1882
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657158
• Sterimol/B1: 2.55878
• Sterimol/B2: 3.16955
• Sterimol/B3: 3.92948
• Sterimol/B4: 5.67917
• Sterimol/L: 16.0506

Surface and Volume Properties

• Accessible surface: 496.846
• Positive charged surface: 279.746
• Negative charged surface: 217.101
• Volume: 258.125
• Hydrophobic surface: 170.325
• Hydrophilic surface: 326.521

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1