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| SMILES: | O1C(CNC(=O)N(N=O)C)C(O)C([O-])C1n1c2N=CNC(=O)c2nc1 |
| InChI: | InChI=1/C12H14N7O6/c1-18(17-24)12(23)13-2-5-7(20)8(21)11(25-5)19-4-16-6-9(19)14-3-15-10(6)22/h3-5,7-8,11,20H,2H2,1H3,(H,13,23)(H,14,15,22)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.993 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.287 g/mol | logS: -1.33593 | SlogP: -1.238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577496 | Sterimol/B1: 2.94995 | Sterimol/B2: 3.84339 | Sterimol/B3: 4.24881 | |||
| Sterimol/B4: 6.68192 | Sterimol/L: 16.4495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 549.163 | Positive charged surface: 339.856 | Negative charged surface: 209.307 | Volume: 282.5 | |||
| Hydrophobic surface: 295.353 | Hydrophilic surface: 253.81 | |||||
| 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: 1 | ||||
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