NCID-ZINC04775746

MMsINC code: MMs02404281

• Type: Ionized
• Formula: C₁₇H₁₆N₅O₄-
• SMILES: O1C2C(OC(OC2)c2ccccc2)C([O-])C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C17H16N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-12(23)13-10(25-16)6-24-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17H,6H2,(H2,18,19,20)/q-1/t10-,12-,13+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=83.7142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.346 g/mol
• logS: -3.52203
• SlogP: 1.4102
• Reactive groups: 0

Topological Properties

• Globularity: 0.054411
• Sterimol/B1: 3.2667
• Sterimol/B2: 3.80282
• Sterimol/B3: 3.96306
• Sterimol/B4: 5.49215
• Sterimol/L: 18.8372

Surface and Volume Properties

• Accessible surface: 573.799
• Positive charged surface: 374.867
• Negative charged surface: 198.932
• Volume: 311.75
• Hydrophobic surface: 355.859
• Hydrophilic surface: 217.94

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0