PUBCHEM-ZINC05605593

MMsINC code: MMs03322653

• Type: Neutral
• Formula: C₁₂H₁₂N₄O₆-2
• SMILES: O1C(CCC(=O)[O-])C(O)C([O-])C1n1c2NC=NC(=O)c2nc1
• InChI: InChI=1/C12H13N4O6/c17-6(18)2-1-5-8(19)9(20)12(22-5)16-4-15-7-10(16)13-3-14-11(7)21/h3-5,8-9,12,19H,1-2H2,(H,17,18)(H,13,14,21)/q-1/p-1/t5-,8+,9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=70.7829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.25 g/mol
• logS: -1.22877
• SlogP: -1.8399
• Reactive groups: 0

Topological Properties

• Globularity: 0.0550985
• Sterimol/B1: 2.827
• Sterimol/B2: 3.58977
• Sterimol/B3: 3.60747
• Sterimol/B4: 5.26814
• Sterimol/L: 15.2974

Surface and Volume Properties

• Accessible surface: 493.263
• Positive charged surface: 283.285
• Negative charged surface: 209.978
• Volume: 249.125
• Hydrophobic surface: 197.952
• Hydrophilic surface: 295.311

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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