PUBCHEM-ZINC06495412

MMsINC code: MMs03768059

• Type: Neutral
• Formula: C₁₉H₂₃FN₄O₃
• SMILES: Fc1cc2c(nc1N1C3CC(NC3C)C1)N(C=C(C(O)=O)C2=O)C(C)(C)C
• InChI: InChI=1/C19H23FN4O3/c1-9-14-5-10(21-9)7-23(14)17-13(20)6-11-15(25)12(18(26)27)8-24(16(11)22-17)19(2,3)4/h6,8-10,14,21H,5,7H2,1-4H3,(H,26,27)/t9-,10-,14-/m0/s1

Potential Energy
Epot(MMFF94)=150.336 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.416 g/mol
• logS: -3.20604
• SlogP: 1.9294
• Reactive groups: 1

Topological Properties

• Globularity: 0.132386
• Sterimol/B1: 2.42476
• Sterimol/B2: 4.90633
• Sterimol/B3: 5.79505
• Sterimol/B4: 5.9144
• Sterimol/L: 15.1452

Surface and Volume Properties

• Accessible surface: 562.233
• Positive charged surface: 374.209
• Negative charged surface: 188.024
• Volume: 340.5
• Hydrophobic surface: 351.56
• Hydrophilic surface: 210.673

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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