NCID-ZINC05647899

MMsINC code: MMs02482676

• Type: Neutral
• Formula: C₁₂H₁₅N₃O₇
• SMILES: O1C(C(=O)NCC(O)=O)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H15N3O7/c1-5-4-15(12(21)14-10(5)19)7-2-6(16)9(22-7)11(20)13-3-8(17)18/h4,6-7,9,16H,2-3H2,1H3,(H,13,20)(H,17,18)(H,14,19,21)/t6-,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=41.7897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 313.266 g/mol
• logS: -0.66386
• SlogP: -1.8813
• Reactive groups: 0

Topological Properties

• Globularity: 0.0771923
• Sterimol/B1: 2.01748
• Sterimol/B2: 3.59227
• Sterimol/B3: 3.71696
• Sterimol/B4: 7.96478
• Sterimol/L: 14.9587

Surface and Volume Properties

• Accessible surface: 513.863
• Positive charged surface: 318.124
• Negative charged surface: 195.738
• Volume: 255.875
• Hydrophobic surface: 199.404
• Hydrophilic surface: 314.459

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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