IBS-ZINC05209349

MMsINC code: MMs01931165

• Type: Neutral
• Formula: C₁₇H₁₅N₅O₅
• SMILES: O=C\1N(c2ccccc2)C(=O)NC(=O)/C/1=C\NC(Cc1nc[nH]c1)C(O)=O
• InChI: InChI=1/C17H15N5O5/c23-14-12(8-19-13(16(25)26)6-10-7-18-9-20-10)15(24)22(17(27)21-14)11-4-2-1-3-5-11/h1-5,7-9,13,19H,6H2,(H,18,20)(H,25,26)(H,21,23,27)/b12-8-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=68.0625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.337 g/mol
• logS: -2.87711
• SlogP: 0.16187
• Reactive groups: 0

Topological Properties

• Globularity: 0.193555
• Sterimol/B1: 3.42729
• Sterimol/B2: 3.74347
• Sterimol/B3: 5.9533
• Sterimol/B4: 7.37047
• Sterimol/L: 14.1488

Surface and Volume Properties

• Accessible surface: 600.858
• Positive charged surface: 374.76
• Negative charged surface: 226.098
• Volume: 316.125
• Hydrophobic surface: 324.914
• Hydrophilic surface: 275.944

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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