IBS-ZINC05210344

MMsINC code: MMs01931603

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=49.4322 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: 0.168362
• Sterimol/B1: 3.1785
• Sterimol/B2: 4.61247
• Sterimol/B3: 5.5823
• Sterimol/B4: 7.76816
• Sterimol/L: 13.8171

Surface and Volume Properties

• Accessible surface: 589.566
• Positive charged surface: 353.363
• Negative charged surface: 233.663
• Volume: 342.5
• Hydrophobic surface: 303.83
• Hydrophilic surface: 285.736

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