BACHEM-ZINC02384973

MMsINC code: MMs00482929

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1nc[nH]c1)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C17H19N5O3/c18-13(6-11-8-19-9-21-11)16(23)22-15(17(24)25)5-10-7-20-14-4-2-1-3-12(10)14/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=71.4008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.371 g/mol
• logS: -2.15609
• SlogP: 0.57284
• Reactive groups: 0

Topological Properties

• Globularity: 0.109703
• Sterimol/B1: 2.21106
• Sterimol/B2: 3.41021
• Sterimol/B3: 5.32825
• Sterimol/B4: 9.50882
• Sterimol/L: 14.4665

Surface and Volume Properties

• Accessible surface: 576.433
• Positive charged surface: 376.678
• Negative charged surface: 196.958
• Volume: 316.75
• Hydrophobic surface: 316.291
• Hydrophilic surface: 260.142

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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