NCID-ZINC05393017

MMsINC code: MMs02458548

• 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)=122.791 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: 0.032028
• Sterimol/B1: 3.51714
• Sterimol/B2: 3.57779
• Sterimol/B3: 3.66201
• Sterimol/B4: 4.64444
• Sterimol/L: 19.0447

Surface and Volume Properties

• Accessible surface: 610.334
• Positive charged surface: 446.562
• Negative charged surface: 163.772
• Volume: 321.875
• Hydrophobic surface: 384.999
• Hydrophilic surface: 225.335

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