BACHEM-ZINC04899589

MMsINC code: MMs00485072

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₄
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C)CCCNC(N)=N
• InChI: InChI=1/C14H20N6O4/c1-9(21)18-12(3-2-8-17-14(15)16)13(22)19-10-4-6-11(7-5-10)20(23)24/h4-7,12H,2-3,8H2,1H3,(H,18,21)(H,19,22)(H4,15,16,17)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=50.4 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.352 g/mol
• logS: -3.28121
• SlogP: 0.30127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0455084
• Sterimol/B1: 2.14152
• Sterimol/B2: 2.67678
• Sterimol/B3: 4.17372
• Sterimol/B4: 8.72914
• Sterimol/L: 18.8116

Surface and Volume Properties

• Accessible surface: 602.804
• Positive charged surface: 363.191
• Negative charged surface: 239.613
• Volume: 304.25
• Hydrophobic surface: 304.441
• Hydrophilic surface: 298.363

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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