PUBCHEM-ZINC03875315

MMsINC code: MMs03082958

• Type: Neutral
• Formula: C₁₂H₂₀N₄O₇
• SMILES: O1C(C(O)C(O)CO)C(NC(=O)C)C(N=C(N)N)C=C1C(O)=O
• InChI: InChI=1/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=46.1586 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.313 g/mol
• logS: -0.2203
• SlogP: -3.7855
• Reactive groups: 0

Topological Properties

• Globularity: 0.156964
• Sterimol/B1: 2.27981
• Sterimol/B2: 3.19083
• Sterimol/B3: 5.34624
• Sterimol/B4: 9.90413
• Sterimol/L: 13.5218

Surface and Volume Properties

• Accessible surface: 542.792
• Positive charged surface: 385.088
• Negative charged surface: 157.704
• Volume: 280.125
• Hydrophobic surface: 184.162
• Hydrophilic surface: 358.63

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0