IFLAB-ZINC03070965

MMsINC code: MMs02005012

• Type: Ionized
• Formula: C₂₁H₁₈N₃O₃-
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-1/t19-/m1/s1

Potential Energy
Epot(MMFF94)=61.6897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.393 g/mol
• logS: -4.25794
• SlogP: 1.66904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775556
• Sterimol/B1: 2.4802
• Sterimol/B2: 5.07482
• Sterimol/B3: 5.10608
• Sterimol/B4: 5.57119
• Sterimol/L: 17.0885

Surface and Volume Properties

• Accessible surface: 610.783
• Positive charged surface: 341.392
• Negative charged surface: 260.319
• Volume: 343.25
• Hydrophobic surface: 433.951
• Hydrophilic surface: 176.832

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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