BACHEM-ZINC04899790

MMsINC code: MMs00485332

• Type: Neutral
• Formula: C₁₄H₂₁N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C1NCCC1)Cc1nc[nH]c1)C
• InChI: InChI=1/C14H21N5O4/c1-8(14(22)23)18-13(21)11(5-9-6-15-7-17-9)19-12(20)10-3-2-4-16-10/h6-8,10-11,16H,2-5H2,1H3,(H,15,17)(H,18,21)(H,19,20)(H,22,23)/t8-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=74.4287 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.353 g/mol
• logS: -1.16456
• SlogP: -1.22173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608725
• Sterimol/B1: 2.88249
• Sterimol/B2: 2.88465
• Sterimol/B3: 4.1554
• Sterimol/B4: 7.78352
• Sterimol/L: 16.3229

Surface and Volume Properties

• Accessible surface: 566.384
• Positive charged surface: 422.682
• Negative charged surface: 143.702
• Volume: 296.75
• Hydrophobic surface: 328.529
• Hydrophilic surface: 237.855

Pharmacophoric Properties

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