PUBCHEM-ZINC05884178

MMsINC code: MMs03427921

• Type: Neutral
• Formula: C₁₃H₂₂N₄O₆
• SMILES: OC(C(O)CO)C1CC(=CC(N=C(N)N)C1NC(=O)C)C(O)=O
• InChI: InChI=1/C13H22N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h3,7-11,18,20-21H,2,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t7-,8+,9-,10+,11+/m1/s1

Potential Energy
Epot(MMFF94)=37.7967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.341 g/mol
• logS: -0.10173
• SlogP: -3.1219
• Reactive groups: 0

Topological Properties

• Globularity: 0.109613
• Sterimol/B1: 2.13357
• Sterimol/B2: 3.04823
• Sterimol/B3: 4.05114
• Sterimol/B4: 10.1274
• Sterimol/L: 14.6782

Surface and Volume Properties

• Accessible surface: 546.715
• Positive charged surface: 376.331
• Negative charged surface: 170.384
• Volume: 293
• Hydrophobic surface: 175.819
• Hydrophilic surface: 370.896

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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