PUBCHEM-ZINC05941245

MMsINC code: MMs03454310

• Type: Neutral
• Formula: C₁₀H₁₄N₆O₃
• SMILES: O1C(CO)C(O)C(N)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=77.9151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.261 g/mol
• logS: -0.85658
• SlogP: -1.9181
• Reactive groups: 0

Topological Properties

• Globularity: 0.0577474
• Sterimol/B1: 2.24692
• Sterimol/B2: 2.61392
• Sterimol/B3: 3.84095
• Sterimol/B4: 5.96642
• Sterimol/L: 13.7113

Surface and Volume Properties

• Accessible surface: 462.088
• Positive charged surface: 371.664
• Negative charged surface: 90.4243
• Volume: 227.875
• Hydrophobic surface: 158.374
• Hydrophilic surface: 303.714

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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