NCID-ZINC05648139

MMsINC code: MMs02482788

• Type: Neutral
• Formula: C₁₃H₁₉N₅O₇
• SMILES: O1C(C(=O)NCCNC(=O)NC)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C13H19N5O7/c1-14-12(23)16-4-3-15-10(22)9-7(20)8(21)11(25-9)18-5-2-6(19)17-13(18)24/h2,5,7-9,11,20-21H,3-4H2,1H3,(H,15,22)(H2,14,16,23)(H,17,19,24)/t7-,8+,9+,11-/m1/s1

Potential Energy
Epot(MMFF94)=47.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.323 g/mol
• logS: -0.26055
• SlogP: -3.4562
• Reactive groups: 1

Topological Properties

• Globularity: 0.0368191
• Sterimol/B1: 3.21343
• Sterimol/B2: 3.76195
• Sterimol/B3: 3.82992
• Sterimol/B4: 4.18348
• Sterimol/L: 20.2789

Surface and Volume Properties

• Accessible surface: 584.233
• Positive charged surface: 422.139
• Negative charged surface: 162.094
• Volume: 300.875
• Hydrophobic surface: 293.192
• Hydrophilic surface: 291.041

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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