IBS-ZINC05210347

MMsINC code: MMs01931607

• Type: Neutral
• Formula: C₁₉H₂₀N₄O₅
• SMILES: O=C\1N(C(C)C)C(=O)NC(=O)/C/1=C/NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C19H20N4O5/c1-10(2)23-17(25)13(16(24)22-19(23)28)9-21-15(18(26)27)7-11-8-20-14-6-4-3-5-12(11)14/h3-6,8-10,15,20-21H,7H2,1-2H3,(H,26,27)(H,22,24,28)/b13-9+/t15-/m1/s1

Potential Energy
Epot(MMFF94)=46.3195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.392 g/mol
• logS: -3.24043
• SlogP: 1.12387
• Reactive groups: 0

Topological Properties

• Globularity: 0.112989
• Sterimol/B1: 3.22915
• Sterimol/B2: 3.3572
• Sterimol/B3: 5.08406
• Sterimol/B4: 8.41751
• Sterimol/L: 16.2292

Surface and Volume Properties

• Accessible surface: 623.468
• Positive charged surface: 371.844
• Negative charged surface: 247.438
• Volume: 344.875
• Hydrophobic surface: 337.975
• Hydrophilic surface: 285.493

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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