PUBCHEM-ZINC05883981

MMsINC code: MMs03427788

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(c2c1NC=NC2=O)C(OCC)=N
• InChI: InChI=1/C14H18N4O6/c1-2-23-11(15)6-3-18(12-8(6)13(22)17-5-16-12)14-10(21)9(20)7(4-19)24-14/h3,5,7,9-10,14-15,19-21H,2,4H2,1H3,(H,16,17,22)/b15-11+/t7-,9+,10+,14+/m0/s1

Potential Energy
Epot(MMFF94)=111.59 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.32 g/mol
• logS: -1.21051
• SlogP: -0.84903
• Reactive groups: 0

Topological Properties

• Globularity: 0.0512035
• Sterimol/B1: 3.13267
• Sterimol/B2: 3.37237
• Sterimol/B3: 4.24988
• Sterimol/B4: 7.63373
• Sterimol/L: 14.8176

Surface and Volume Properties

• Accessible surface: 547.641
• Positive charged surface: 385.115
• Negative charged surface: 162.526
• Volume: 290.5
• Hydrophobic surface: 226.411
• Hydrophilic surface: 321.23

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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