BACHEM-ZINC03010482

MMsINC code: MMs00484586

• Type: Neutral
• Formula: C₁₃H₁₇N₅O₅
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NCC(O)=O
• InChI: InChI=1/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=66.0543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.309 g/mol
• logS: -0.92313
• SlogP: -2.08363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619284
• Sterimol/B1: 2.56467
• Sterimol/B2: 2.69606
• Sterimol/B3: 4.41773
• Sterimol/B4: 7.59266
• Sterimol/L: 16.75

Surface and Volume Properties

• Accessible surface: 550.31
• Positive charged surface: 381.392
• Negative charged surface: 168.918
• Volume: 278.625
• Hydrophobic surface: 257.447
• Hydrophilic surface: 292.863

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