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| SMILES: | S(Cc1ccc([N+](=O)[O-])cc1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O -] |
| InChI: | InChI=1/C17H17N6O6S/c18-14-11-15(22(7-19-11)16-13(26)12(25)10(5-24)29-16)21-17(20-14)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-25H,5-6H2,(H2,18,20,21)/q-1/t10-,12+,13+,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=76.3533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.425 g/mol | logS: -5.21547 | SlogP: 1.0206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0393956 | Sterimol/B1: 3.0978 | Sterimol/B2: 4.01841 | Sterimol/B3: 4.40727 | |||
| Sterimol/B4: 7.26481 | Sterimol/L: 19.9145 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.448 | Positive charged surface: 372.332 | Negative charged surface: 289.116 | Volume: 355.125 | |||
| Hydrophobic surface: 309.715 | Hydrophilic surface: 351.733 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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