BACHEM-ZINC04899593

MMsINC code: MMs00485077

• Type: Neutral
• Formula: C₁₆H₂₀N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)N1CC=CC1C(=O)N
• InChI: InChI=1/C16H20N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h1-2,7-8,10-12H,3-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=88.5748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.374 g/mol
• logS: -1.75452
• SlogP: -2.03213
• Reactive groups: 0

Topological Properties

• Globularity: 0.112403
• Sterimol/B1: 2.5606
• Sterimol/B2: 2.67409
• Sterimol/B3: 5.51059
• Sterimol/B4: 7.78358
• Sterimol/L: 15.8905

Surface and Volume Properties

• Accessible surface: 587.905
• Positive charged surface: 410.651
• Negative charged surface: 177.253
• Volume: 320.125
• Hydrophobic surface: 290.272
• Hydrophilic surface: 297.633

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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