NCID-ZINC04946441

MMsINC code: MMs02418098

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2cc1
• InChI: InChI=1/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8+,9+,12+/m0/s1

Potential Energy
Epot(MMFF94)=95.5759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.284 g/mol
• logS: -1.38102
• SlogP: -0.82
• Reactive groups: 0

Topological Properties

• Globularity: 0.0511766
• Sterimol/B1: 2.98655
• Sterimol/B2: 3.50087
• Sterimol/B3: 3.70822
• Sterimol/B4: 5.32755
• Sterimol/L: 14.1919

Surface and Volume Properties

• Accessible surface: 485.533
• Positive charged surface: 373.822
• Negative charged surface: 105.777
• Volume: 249.125
• Hydrophobic surface: 252.901
• Hydrophilic surface: 232.632

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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