LOPAC-ZINC04475300

MMsINC code: MMs02126375

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccccc3C)c2nc1
• InChI: InChI=1/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14+,15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=128.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.397 g/mol
• logS: -3.28008
• SlogP: 0.72022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0776401
• Sterimol/B1: 2.36982
• Sterimol/B2: 4.70205
• Sterimol/B3: 5.98979
• Sterimol/B4: 5.99
• Sterimol/L: 17.2343

Surface and Volume Properties

• Accessible surface: 623.637
• Positive charged surface: 445.898
• Negative charged surface: 177.74
• Volume: 338
• Hydrophobic surface: 388.839
• Hydrophilic surface: 234.798

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