IBS-ZINC06664109

MMsINC code: MMs01963456

• Type: Neutral
• Formula: C₉H₉N₃O₇
• SMILES: O=C1NC(=O)NC(=O)C1=CNC(CC(O)=O)C(O)=O
• InChI: InChI=1/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H,13,14)(H,17,18)(H2,11,12,15,16,19)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=-5.54683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 271.185 g/mol
• logS: -0.45049
• SlogP: -2.2462
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858699
• Sterimol/B1: 2.84412
• Sterimol/B2: 3.43478
• Sterimol/B3: 4.41313
• Sterimol/B4: 5.02009
• Sterimol/L: 12.6107

Surface and Volume Properties

• Accessible surface: 440.122
• Positive charged surface: 250.472
• Negative charged surface: 189.65
• Volume: 205.25
• Hydrophobic surface: 70.8062
• Hydrophilic surface: 369.3158

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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