PUBCHEM-ZINC04823104

MMsINC code: MMs03175358

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1OC
• InChI: InChI=1/C11H15N5O5/c1-20-11-15-5-8(12)13-3-14-9(5)16(11)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,13,14)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=75.8125 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: 0.122881
• Sterimol/B1: 2.09488
• Sterimol/B2: 3.25659
• Sterimol/B3: 4.66282
• Sterimol/B4: 8.08985
• Sterimol/L: 13.787

Surface and Volume Properties

• Accessible surface: 501.682
• Positive charged surface: 406.595
• Negative charged surface: 95.0874
• Volume: 250.125
• Hydrophobic surface: 201.726
• Hydrophilic surface: 299.956

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