NCID-ZINC05393019

MMsINC code: MMs02458552

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccc(cc3)C)c2nc1
• InChI: InChI=1/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=114.837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.37 g/mol
• logS: -3.33604
• SlogP: 0.58532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264452
• Sterimol/B1: 3.44614
• Sterimol/B2: 3.51433
• Sterimol/B3: 4.11558
• Sterimol/B4: 4.66558
• Sterimol/L: 19.0396

Surface and Volume Properties

• Accessible surface: 611.387
• Positive charged surface: 438.847
• Negative charged surface: 172.54
• Volume: 319.25
• Hydrophobic surface: 376.998
• Hydrophilic surface: 234.389

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