SIAL-ZINC04533542

MMsINC code: MMs03918747

• Type: Neutral
• Formula: C₁₀H₁₁N₄O₇P
• SMILES: P1(OC2C(OC(n3c4N=CNC(=O)c4nc3)C2O)CO1)(O)=O
• InChI: InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=36.7801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.193 g/mol
• logS: -1.09887
• SlogP: -1.9143
• Reactive groups: 0

Topological Properties

• Globularity: 0.0661094
• Sterimol/B1: 2.43139
• Sterimol/B2: 2.61896
• Sterimol/B3: 4.30644
• Sterimol/B4: 5.38379
• Sterimol/L: 15.2472

Surface and Volume Properties

• Accessible surface: 479.484
• Positive charged surface: 303.899
• Negative charged surface: 175.585
• Volume: 243.875
• Hydrophobic surface: 176.588
• Hydrophilic surface: 302.896

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: 1
• Oprea's lead like rule: 1