NCID-ZINC05855835

MMsINC code: MMs02508726

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₆
• SMILES: O1C(C(=O)NCC(O)=O)C(N)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H16N4O6/c1-5-4-16(12(21)15-10(5)19)7-2-6(13)9(22-7)11(20)14-3-8(17)18/h4,6-7,9H,2-3,13H2,1H3,(H,14,20)(H,17,18)(H,15,19,21)/t6-,7+,9-/m1/s1

Potential Energy
Epot(MMFF94)=22.9867 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.282 g/mol
• logS: -0.55776
• SlogP: -1.9149
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355413
• Sterimol/B1: 2.02934
• Sterimol/B2: 2.78203
• Sterimol/B3: 3.24694
• Sterimol/B4: 7.32919
• Sterimol/L: 16.7646

Surface and Volume Properties

• Accessible surface: 523.151
• Positive charged surface: 335.186
• Negative charged surface: 187.965
• Volume: 261.625
• Hydrophobic surface: 209.208
• Hydrophilic surface: 313.943

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