LOPAC-ZINC04475229

MMsINC code: MMs02126321

• Type: Neutral
• Formula: C₁₇H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC3C4CC(C3)CC4)c2nc1
• InChI: InChI=1/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8-,9+,10+,11-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=112.266 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.402 g/mol
• logS: -2.60913
• SlogP: 0.1338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396424
• Sterimol/B1: 2.50993
• Sterimol/B2: 2.57189
• Sterimol/B3: 4.38788
• Sterimol/B4: 7.09836
• Sterimol/L: 18.1419

Surface and Volume Properties

• Accessible surface: 608.685
• Positive charged surface: 489.065
• Negative charged surface: 119.62
• Volume: 328.125
• Hydrophobic surface: 380.204
• Hydrophilic surface: 228.481

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0