PUBCHEM-ZINC06591207

MMsINC code: MMs03810228

• Type: Neutral
• Formula: C₁₁H₁₅N₄O₆-
• SMILES: O1C(CO)C(O)C(O)C1N/1C=CC(=N\C\1=N\CC(=O)[O-])N
• InChI: InChI=1/C11H16N4O6/c12-6-1-2-15(11(14-6)13-3-7(17)18)10-9(20)8(19)5(4-16)21-10/h1-2,5,8-10,16,19-20H,3-4H2,(H,17,18)(H2,12,13,14)/p-1/t5-,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=34.6362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.263 g/mol
• logS: -0.42347
• SlogP: -4.2822
• Reactive groups: 0

Topological Properties

• Globularity: 0.0902929
• Sterimol/B1: 2.53138
• Sterimol/B2: 3.20115
• Sterimol/B3: 3.26142
• Sterimol/B4: 7.42979
• Sterimol/L: 12.5885

Surface and Volume Properties

• Accessible surface: 471.974
• Positive charged surface: 303.604
• Negative charged surface: 168.37
• Volume: 247.75
• Hydrophobic surface: 210.508
• Hydrophilic surface: 261.466

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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: 0