IFLAB-ZINC04340316

MMsINC code: MMs02044284

• Type: Ionized
• Formula: C₁₇H₁₈N₅O₅-
• SMILES: O1C(CO)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1Nc1ccc(cc1)C
• InChI: InChI=1/C17H18N5O5/c1-8-2-4-9(5-3-8)20-17-21-11-14(18-7-19-15(11)26)22(17)16-13(25)12(24)10(6-23)27-16/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H,20,21)(H,18,19,26)/q-1/t10-,12+,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=60.7474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.361 g/mol
• logS: -3.38223
• SlogP: 0.48352
• Reactive groups: 0

Topological Properties

• Globularity: 0.029911
• Sterimol/B1: 2.80817
• Sterimol/B2: 3.3772
• Sterimol/B3: 5.36877
• Sterimol/B4: 6.72215
• Sterimol/L: 15.8195

Surface and Volume Properties

• Accessible surface: 577.668
• Positive charged surface: 366.448
• Negative charged surface: 211.22
• Volume: 324
• Hydrophobic surface: 358.013
• Hydrophilic surface: 219.655

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