TOSLAB-ZINC04818506

MMsINC code: MMs03949311

• Type: Neutral
• Formula: C₁₉H₁₉N₅O₅
• SMILES: O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C(\NC(Cc1nc[nH]c1)C(O)=O)/C
• InChI: InChI=1/C19H19N5O5/c1-10-3-5-13(6-4-10)24-17(26)15(16(25)23-19(24)29)11(2)22-14(18(27)28)7-12-8-20-9-21-12/h3-6,8-9,14,22H,7H2,1-2H3,(H,20,21)(H,27,28)(H,23,25,29)/b15-11-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=88.9412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.391 g/mol
• logS: -3.65719
• SlogP: 0.86039
• Reactive groups: 0

Topological Properties

• Globularity: 0.153066
• Sterimol/B1: 3.54616
• Sterimol/B2: 3.80451
• Sterimol/B3: 5.2401
• Sterimol/B4: 7.33572
• Sterimol/L: 15.4637

Surface and Volume Properties

• Accessible surface: 626.262
• Positive charged surface: 400.829
• Negative charged surface: 225.433
• Volume: 351.875
• Hydrophobic surface: 371.762
• Hydrophilic surface: 254.5

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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