PUBCHEM-ZINC05161863

MMsINC code: MMs03217340

• Type: Ionized
• Formula: C₁₇H₁₉N₆O₄-
• SMILES: O1C(CO)C(O)C([O-])C1n1c2ncnc(NCc3ccc(N)cc3)c2nc1
• InChI: InChI=1/C17H19N6O4/c18-10-3-1-9(2-4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-25H,5-6,18H2,(H,19,20,21)/q-1/t11-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=74.8943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.377 g/mol
• logS: -2.59856
• SlogP: 0.4322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0511394
• Sterimol/B1: 3.16503
• Sterimol/B2: 4.54629
• Sterimol/B3: 4.81415
• Sterimol/B4: 5.7474
• Sterimol/L: 18.0924

Surface and Volume Properties

• Accessible surface: 620.262
• Positive charged surface: 421.71
• Negative charged surface: 198.553
• Volume: 329
• Hydrophobic surface: 336.303
• Hydrophilic surface: 283.959

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 1
• 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