NCID-ZINC01646936

MMsINC code: MMs02287556

• Type: Neutral
• Formula: C₁₀H₁₄N₄O₆
• SMILES: O1CC(O)C(O)C(O)C1n1cnc(NC=O)c1C(=O)N
• InChI: InChI=1/C10H14N4O6/c11-8(19)5-9(13-3-15)12-2-14(5)10-7(18)6(17)4(16)1-20-10/h2-4,6-7,10,16-18H,1H2,(H2,11,19)(H,13,15)/t4-,6-,7-,10+/m1/s1

Potential Energy
Epot(MMFF94)=58.4516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 286.244 g/mol
• logS: -0.26237
• SlogP: -2.7427
• Reactive groups: 0

Topological Properties

• Globularity: 0.135104
• Sterimol/B1: 2.48999
• Sterimol/B2: 3.29197
• Sterimol/B3: 4.20072
• Sterimol/B4: 6.55656
• Sterimol/L: 13.6476

Surface and Volume Properties

• Accessible surface: 466.74
• Positive charged surface: 354.35
• Negative charged surface: 112.391
• Volume: 234.5
• Hydrophobic surface: 154.553
• Hydrophilic surface: 312.187

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1