PUBCHEM-ZINC03823492

MMsINC code: MMs03077254

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(nc(OC)c2nc1)N
• InChI: InChI=1/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

Potential Energy
Epot(MMFF94)=60.2459 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -1.6148
• SlogP: -1.8759
• Reactive groups: 0

Topological Properties

• Globularity: 0.0576467
• Sterimol/B1: 2.56477
• Sterimol/B2: 3.36018
• Sterimol/B3: 3.86544
• Sterimol/B4: 6.2262
• Sterimol/L: 14.8452

Surface and Volume Properties

• Accessible surface: 507.98
• Positive charged surface: 411.66
• Negative charged surface: 96.3199
• Volume: 249.375
• Hydrophobic surface: 223.216
• Hydrophilic surface: 284.764

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