PUBCHEM-ZINC03874844

MMsINC code: MMs03082599

• 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)=118.417 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: 0.0879618
• Sterimol/B1: 2.09681
• Sterimol/B2: 3.44976
• Sterimol/B3: 5.10625
• Sterimol/B4: 8.93217
• Sterimol/L: 16.4818

Surface and Volume Properties

• Accessible surface: 656.019
• Positive charged surface: 483.303
• Negative charged surface: 172.715
• Volume: 357.25
• Hydrophobic surface: 425.699
• Hydrophilic surface: 230.32

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