NCID-ZINC04878693

MMsINC code: MMs02411686

• Type: Neutral
• Formula: C₁₁H₁₄N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1OC
• InChI: InChI=1/C11H14N4O6/c1-20-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6+,7+,10+/m0/s1

Potential Energy
Epot(MMFF94)=98.6654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.255 g/mol
• logS: -1.26685
• SlogP: -1.9981
• Reactive groups: 0

Topological Properties

• Globularity: 0.171416
• Sterimol/B1: 2.31999
• Sterimol/B2: 3.45034
• Sterimol/B3: 3.78876
• Sterimol/B4: 9.00709
• Sterimol/L: 12.028

Surface and Volume Properties

• Accessible surface: 486.63
• Positive charged surface: 372.73
• Negative charged surface: 113.899
• Volume: 242.625
• Hydrophobic surface: 209.074
• Hydrophilic surface: 277.556

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