PHARMEK-ZINC01757142

MMsINC code: MMs02621678

• Type: Neutral
• Formula: C₁₇H₁₈N₈O₆
• SMILES: O1C(CO)C(O)C(O)C1N/1c2ncnc(N)c2N\C\1=N/N=C/c1cc([N+](=O)[O-])ccc1
• InChI: InChI=1/C17H18N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-2-1-3-9(4-8)25(29)30/h1-5,7,10,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+/t10-,12-,13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=150.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.381 g/mol
• logS: -3.20355
• SlogP: -0.972
• Reactive groups: 0

Topological Properties

• Globularity: 0.01824
• Sterimol/B1: 2.94085
• Sterimol/B2: 3.30421
• Sterimol/B3: 6.11627
• Sterimol/B4: 6.91103
• Sterimol/L: 19.3947

Surface and Volume Properties

• Accessible surface: 674.947
• Positive charged surface: 445.292
• Negative charged surface: 229.655
• Volume: 358.625
• Hydrophobic surface: 278.44
• Hydrophilic surface: 396.507

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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