PUBCHEM-ZINC05605798

MMsINC code: MMs03322731

• Type: Neutral
• Formula: C₁₂H₁₁N₃O₇-2
• SMILES: O1C(CO)C(O)C([O-])C1n1cc(c2c1NC=NC2=O)C(=O)[O-]
• InChI: InChI=1/C12H12N3O7/c16-2-5-7(17)8(18)11(22-5)15-1-4(12(20)21)6-9(15)13-3-14-10(6)19/h1,3,5,7-8,11,16-17H,2H2,(H,20,21)(H,13,14,19)/q-1/p-1/t5-,7+,8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=69.0204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.234 g/mol
• logS: -0.60218
• SlogP: -2.4092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738577
• Sterimol/B1: 2.98732
• Sterimol/B2: 3.55717
• Sterimol/B3: 3.8263
• Sterimol/B4: 6.69611
• Sterimol/L: 12.7873

Surface and Volume Properties

• Accessible surface: 466.912
• Positive charged surface: 251.217
• Negative charged surface: 215.694
• Volume: 240.625
• Hydrophobic surface: 153.301
• Hydrophilic surface: 313.611

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1