PUBCHEM-ZINC05502680

MMsINC code: MMs03289673

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N(C)C(=O)CNC(=O)c2nc1
• InChI: InChI=1/C12H16N4O6/c1-15-6(18)2-13-10(21)7-11(15)16(4-14-7)12-9(20)8(19)5(3-17)22-12/h4-5,8-9,12,17,19-20H,2-3H2,1H3,(H,13,21)/t5-,8+,9+,12-/m0/s1

Potential Energy
Epot(MMFF94)=136.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.282 g/mol
• logS: -0.30295
• SlogP: -2.7037
• Reactive groups: 0

Topological Properties

• Globularity: 0.141733
• Sterimol/B1: 2.27715
• Sterimol/B2: 2.27931
• Sterimol/B3: 5.64082
• Sterimol/B4: 6.2781
• Sterimol/L: 13.8076

Surface and Volume Properties

• Accessible surface: 485.156
• Positive charged surface: 358.14
• Negative charged surface: 127.016
• Volume: 260.25
• Hydrophobic surface: 215.3
• Hydrophilic surface: 269.856

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• 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