NCID-ZINC03869986

MMsINC code: MMs02381275

• Type: Neutral
• Formula: C₁₀H₁₃N₄O₈P
• SMILES: P(OCC1OC(n2c3NC=NC(=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-/m0/s1

Potential Energy
Epot(MMFF94)=19.7277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.208 g/mol
• logS: -0.40231
• SlogP: -2.7691
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825383
• Sterimol/B1: 2.17589
• Sterimol/B2: 4.27576
• Sterimol/B3: 4.70078
• Sterimol/B4: 4.85445
• Sterimol/L: 15.5346

Surface and Volume Properties

• Accessible surface: 530.624
• Positive charged surface: 334.712
• Negative charged surface: 195.912
• Volume: 261.125
• Hydrophobic surface: 152.689
• Hydrophilic surface: 377.935

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