PUBCHEM-ZINC04824743

MMsINC code: MMs03175843

• 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)=69.7679 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: 0.0832342
• Sterimol/B1: 3.45488
• Sterimol/B2: 3.73187
• Sterimol/B3: 4.47265
• Sterimol/B4: 6.35649
• Sterimol/L: 13.8062

Surface and Volume Properties

• Accessible surface: 501.14
• Positive charged surface: 353.446
• Negative charged surface: 142.77
• Volume: 253.75
• Hydrophobic surface: 142.675
• Hydrophilic surface: 358.465

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