BACHEM-ZINC04899759

MMsINC code: MMs00485295

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₃
• SMILES: O=C(NC\C=N\NC(=O)N)C(NC(=O)CN)Cc1ccccc1
• InChI: InChI=1/C14H20N6O3/c15-9-12(21)19-11(8-10-4-2-1-3-5-10)13(22)17-6-7-18-20-14(16)23/h1-5,7,11H,6,8-9,15H2,(H,17,22)(H,19,21)(H3,16,20,23)/b18-7+/t11-/m0/s1

Potential Energy
Epot(MMFF94)=82.4996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.353 g/mol
• logS: -1.81543
• SlogP: -1.55713
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604532
• Sterimol/B1: 2.94918
• Sterimol/B2: 3.36217
• Sterimol/B3: 3.62424
• Sterimol/B4: 9.07489
• Sterimol/L: 16.8615

Surface and Volume Properties

• Accessible surface: 601.558
• Positive charged surface: 413.08
• Negative charged surface: 188.478
• Volume: 299.5
• Hydrophobic surface: 293.981
• Hydrophilic surface: 307.577

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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