PUBCHEM-ZINC05115960

MMsINC code: MMs03203755

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₅
• SMILES: O1C(C(O)C)C(O)C(O)C1n1c2NC=NC(=O)c2nc1
• InChI: InChI=1/C11H14N4O5/c1-4(16)8-6(17)7(18)11(20-8)15-3-14-5-9(15)12-2-13-10(5)19/h2-4,6-8,11,16-18H,1H3,(H,12,13,19)/t4-,6+,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=100.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.256 g/mol
• logS: -0.94194
• SlogP: -1.4274
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818456
• Sterimol/B1: 2.22011
• Sterimol/B2: 2.46972
• Sterimol/B3: 3.89967
• Sterimol/B4: 6.30223
• Sterimol/L: 13.6106

Surface and Volume Properties

• Accessible surface: 471.561
• Positive charged surface: 322.422
• Negative charged surface: 149.139
• Volume: 236.75
• Hydrophobic surface: 192.785
• Hydrophilic surface: 278.776

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1