NCID-ZINC06041268

MMsINC code: MMs02519480

• Type: Ionized
• Formula: C₂₀H₁₅N₄O₅-
• SMILES: O=C/1Nc2c(cccc2)\C\1=C\1/Nc2c(cccc2)/C/1=N/OCC(=O)NCC(=O)[O-]
• InChI: InChI=1/C20H16N4O5/c25-15(21-9-16(26)27)10-29-24-18-12-6-2-4-8-14(12)22-19(18)17-11-5-1-3-7-13(11)23-20(17)28/h1-8,22H,9-10H2,(H,21,25)(H,23,28)(H,26,27)/p-1/b19-17-,24-18+

Potential Energy
Epot(MMFF94)=111.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.363 g/mol
• logS: -4.99129
• SlogP: 0.0623
• Reactive groups: 0

Topological Properties

• Globularity: 0.00535365
• Sterimol/B1: 2.3879
• Sterimol/B2: 2.39339
• Sterimol/B3: 3.36465
• Sterimol/B4: 11.7236
• Sterimol/L: 16.9353

Surface and Volume Properties

• Accessible surface: 635.877
• Positive charged surface: 353.886
• Negative charged surface: 281.992
• Volume: 345.375
• Hydrophobic surface: 396.059
• Hydrophilic surface: 239.818

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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