IBS-ZINC05210347

MMsINC code: MMs01931610

• Type: Ionized
• Formula: C₁₉H₁₉N₄O₅-
• 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)/p-1/b13-9-/t15-/m1/s1

Potential Energy
Epot(MMFF94)=32.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.384 g/mol
• logS: -3.50088
• SlogP: -0.21083
• Reactive groups: 0

Topological Properties

• Globularity: 0.126461
• Sterimol/B1: 2.91157
• Sterimol/B2: 4.57582
• Sterimol/B3: 5.68219
• Sterimol/B4: 6.87427
• Sterimol/L: 15.8739

Surface and Volume Properties

• Accessible surface: 627.289
• Positive charged surface: 349.214
• Negative charged surface: 274.183
• Volume: 346.125
• Hydrophobic surface: 345.824
• Hydrophilic surface: 281.465

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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