AURORAFEINCHEMIE-ZINC05120200

MMsINC code: MMs00472359

• Type: Neutral
• Formula: C₁₉H₂₃N₅O₃
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)N\N=C\c1c2nccnc2ccc1
• InChI: InChI=1/C19H23N5O3/c1-19(2,3)27-18(26)24-11-5-8-15(24)17(25)23-22-12-13-6-4-7-14-16(13)21-10-9-20-14/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3,(H,23,25)/b22-12+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=127.96 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.425 g/mol
• logS: -2.74686
• SlogP: 2.4794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0904416
• Sterimol/B1: 2.4395
• Sterimol/B2: 3.65608
• Sterimol/B3: 4.26673
• Sterimol/B4: 8.4845
• Sterimol/L: 17.2344

Surface and Volume Properties

• Accessible surface: 658.766
• Positive charged surface: 485.839
• Negative charged surface: 172.927
• Volume: 354.75
• Hydrophobic surface: 502.547
• Hydrophilic surface: 156.219

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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