LOPAC-ZINC04475322

MMsINC code: MMs02126403

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC(Cc3ccccc3)C)c2nc1
• InChI: InChI=1/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=112.017 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.424 g/mol
• logS: -3.19484
• SlogP: 0.57637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0699044
• Sterimol/B1: 2.10082
• Sterimol/B2: 2.56255
• Sterimol/B3: 5.23627
• Sterimol/B4: 8.34999
• Sterimol/L: 16.6031

Surface and Volume Properties

• Accessible surface: 655.453
• Positive charged surface: 480.548
• Negative charged surface: 174.904
• Volume: 355.75
• Hydrophobic surface: 417.733
• Hydrophilic surface: 237.72

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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: 1