CHEMBRIDGE-ZINC01748400

MMsINC code: MMs00695403

• Type: Neutral
• Formula: C₁₃H₁₂N₆O₅
• SMILES: O=C1NC(=O)NN=C1NCC(=O)N\N=C\c1ccc(cc1)C(O)=O
• InChI: InChI=1/C13H12N6O5/c20-9(6-14-10-11(21)16-13(24)19-18-10)17-15-5-7-1-3-8(4-2-7)12(22)23/h1-5H,6H2,(H,14,18)(H,17,20)(H,22,23)(H2,16,19,21,24)/b15-5+

Potential Energy
Epot(MMFF94)=84.8774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.276 g/mol
• logS: -2.66885
• SlogP: -1.4226
• Reactive groups: 0

Topological Properties

• Globularity: 0.00153797
• Sterimol/B1: 2.37485
• Sterimol/B2: 2.37524
• Sterimol/B3: 2.54981
• Sterimol/B4: 5.97804
• Sterimol/L: 20.7673

Surface and Volume Properties

• Accessible surface: 565.301
• Positive charged surface: 330.711
• Negative charged surface: 234.589
• Volume: 277
• Hydrophobic surface: 181.6
• Hydrophilic surface: 383.701

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1