PUBCHEM-ZINC06575065

MMsINC code: MMs03804731

• Type: Ionized
• Formula: C₁₉H₁₈N₅O₄-
• SMILES: O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)c1nnn[n-]1
• InChI: InChI=1/C19H19N5O4/c25-17(27-12-14-7-3-1-4-8-14)11-16(18-21-23-24-22-18)20-19(26)28-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H2,20,21,22,23,24,26)/p-1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=15.2187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.384 g/mol
• logS: -3.24051
• SlogP: 2.5581
• Reactive groups: 1

Topological Properties

• Globularity: 0.0709282
• Sterimol/B1: 2.3557
• Sterimol/B2: 2.88012
• Sterimol/B3: 4.67376
• Sterimol/B4: 12.3441
• Sterimol/L: 16.3923

Surface and Volume Properties

• Accessible surface: 668.69
• Positive charged surface: 323.603
• Negative charged surface: 345.086
• Volume: 351.125
• Hydrophobic surface: 469.055
• Hydrophilic surface: 199.635

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 4
• 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