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| SMILES: | S(c1c2nonc2c([N+](=O)[O-])cc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1 [O-])N |
| InChI: | InChI=1/C16H13N8O7S/c17-16-19-13-10(18-4-23(13)15-12(27)11(26)6(3-25)30-15)14(20-16)32-7-2-1-5(24(28)29)8-9(7)22-31-21-8/h1-2,4,6,11-12,15,25-26H,3H2,(H2,17,19,20)/q-1/t6-,11+,12+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=65.5231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.395 g/mol | logS: -5.72608 | SlogP: 0.1493 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693608 | Sterimol/B1: 2.54399 | Sterimol/B2: 2.9163 | Sterimol/B3: 5.54155 | |||
| Sterimol/B4: 5.85083 | Sterimol/L: 19.1234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.066 | Positive charged surface: 355.23 | Negative charged surface: 299.837 | Volume: 356.5 | |||
| Hydrophobic surface: 220.59 | Hydrophilic surface: 434.476 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 1 | 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: 0 | ||||
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