PUBCHEM-ZINC04824742

MMsINC code: MMs03175841

• Type: Neutral
• Formula: C₁₂H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(O)=O
• InChI: InChI=1/C12H14N4O6/c13-9-6-4(12(20)21)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)22-11/h1,3,5,7-8,11,17-19H,2H2,(H,20,21)(H2,13,14,15)/t5-,7+,8+,11+/m0/s1

Potential Energy
Epot(MMFF94)=88.4061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.266 g/mol
• logS: -1.27484
• SlogP: -1.5813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0653469
• Sterimol/B1: 2.92725
• Sterimol/B2: 3.71708
• Sterimol/B3: 4.80439
• Sterimol/B4: 6.13593
• Sterimol/L: 12.9485

Surface and Volume Properties

• Accessible surface: 488.786
• Positive charged surface: 336.565
• Negative charged surface: 146.829
• Volume: 251.25
• Hydrophobic surface: 130.766
• Hydrophilic surface: 358.02

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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