NCID-ZINC01715646

MMsINC code: MMs02341460

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCc3ccc([N+](=O)[O-])cc3)c2nc1
• InChI: InChI=1/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13+,14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.367 g/mol
• logS: -3.59639
• SlogP: 0.32
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485332
• Sterimol/B1: 2.48027
• Sterimol/B2: 4.57816
• Sterimol/B3: 5.02835
• Sterimol/B4: 5.7947
• Sterimol/L: 19.3971

Surface and Volume Properties

• Accessible surface: 653.016
• Positive charged surface: 426.964
• Negative charged surface: 226.052
• Volume: 340.875
• Hydrophobic surface: 328.57
• Hydrophilic surface: 324.446

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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