ACROSORGANICS-ZINC04228242

MMsINC code: MMs00016766

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₈P
• SMILES: P(OCC1OC(n2c3N=CNC(=O)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=4.18228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.208 g/mol
• logS: -0.40231
• SlogP: -2.9599
• Reactive groups: 0

Topological Properties

• Globularity: 0.0536344
• Sterimol/B1: 2.43892
• Sterimol/B2: 3.89402
• Sterimol/B3: 4.84452
• Sterimol/B4: 5.14069
• Sterimol/L: 15.6822

Surface and Volume Properties

• Accessible surface: 528.407
• Positive charged surface: 337.294
• Negative charged surface: 191.114
• Volume: 261.5
• Hydrophobic surface: 155.981
• Hydrophilic surface: 372.426

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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