NCID-ZINC04984114

MMsINC code: MMs02424143

• Type: Neutral
• Formula: C₁₄H₁₅N₇O₆
• SMILES: O1C(CN=[N+]=[N-])C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C14H15N7O6/c1-6(22)25-10-8(3-19-20-15)27-14(11(10)26-7(2)23)21-5-18-9-12(21)16-4-17-13(9)24/h4-5,8,10-11,14H,3H2,1-2H3,(H,16,17,24)/t8-,10-,11-,14+/m1/s1

Potential Energy
Epot(MMFF94)=92.3201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.317 g/mol
• logS: -2.21953
• SlogP: 0.4529
• Reactive groups: 1

Topological Properties

• Globularity: 0.307101
• Sterimol/B1: 1.969
• Sterimol/B2: 3.4344
• Sterimol/B3: 6.07589
• Sterimol/B4: 7.51445
• Sterimol/L: 14.8209

Surface and Volume Properties

• Accessible surface: 571.861
• Positive charged surface: 321.396
• Negative charged surface: 250.465
• Volume: 307.25
• Hydrophobic surface: 276
• Hydrophilic surface: 295.861

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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