PUBCHEM-ZINC06072973

MMsINC code: MMs03525754

• Type: Neutral
• Formula: C₁₃H₁₈N₄O₆
• SMILES: OC=1N(CCCC)C(=O)NC(=O)C=1\C=N\CC(=O)NCC(O)=O
• InChI: InChI=1/C13H18N4O6/c1-2-3-4-17-12(22)8(11(21)16-13(17)23)5-14-6-9(18)15-7-10(19)20/h5,22H,2-4,6-7H2,1H3,(H,15,18)(H,19,20)(H,16,21,23)/b14-5+

Potential Energy
Epot(MMFF94)=27.2116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.309 g/mol
• logS: -1.61987
• SlogP: -0.6205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0314706
• Sterimol/B1: 2.23451
• Sterimol/B2: 3.08375
• Sterimol/B3: 3.82834
• Sterimol/B4: 6.48628
• Sterimol/L: 20.1877

Surface and Volume Properties

• Accessible surface: 579.328
• Positive charged surface: 405.067
• Negative charged surface: 174.26
• Volume: 286.5
• Hydrophobic surface: 246.027
• Hydrophilic surface: 333.301

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1