IBS-ZINC02445000

MMsINC code: MMs01866744

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₆
• SMILES: O=C1N(N=Nc2c1cccc2)C(C(C)C)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C17H20N4O6/c1-9(2)14(15(24)18-12(17(26)27)7-8-13(22)23)21-16(25)10-5-3-4-6-11(10)19-20-21/h3-6,9,12,14H,7-8H2,1-2H3,(H,18,24)(H,22,23)(H,26,27)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=75.7811 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.369 g/mol
• logS: -2.73341
• SlogP: 1.5999
• Reactive groups: 0

Topological Properties

• Globularity: 0.137921
• Sterimol/B1: 2.55189
• Sterimol/B2: 2.73533
• Sterimol/B3: 5.63292
• Sterimol/B4: 8.57662
• Sterimol/L: 16.2791

Surface and Volume Properties

• Accessible surface: 609.161
• Positive charged surface: 348.178
• Negative charged surface: 260.982
• Volume: 333.375
• Hydrophobic surface: 347.179
• Hydrophilic surface: 261.982

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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