BACHEM-ZINC04899791

MMsINC code: MMs00485334

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₄
• SMILES: OC(=O)CNC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1
• InChI: InChI=1/C13H19N5O4/c19-11(20)6-16-12(21)10(4-8-5-14-7-17-8)18-13(22)9-2-1-3-15-9/h5,7,9-10,15H,1-4,6H2,(H,14,17)(H,16,21)(H,18,22)(H,19,20)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=70.9975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.326 g/mol
• logS: -0.83735
• SlogP: -1.61023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608964
• Sterimol/B1: 2.56503
• Sterimol/B2: 2.71976
• Sterimol/B3: 4.43734
• Sterimol/B4: 7.71749
• Sterimol/L: 16.3827

Surface and Volume Properties

• Accessible surface: 550.566
• Positive charged surface: 415.146
• Negative charged surface: 135.421
• Volume: 282.375
• Hydrophobic surface: 307.367
• Hydrophilic surface: 243.199

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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