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| SMILES: | O1C(C(=O)NCCNC(=O)N(N=O)C)C(O)C(O)C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C13H18N6O8/c1-18(17-26)12(24)15-4-3-14-10(23)9-7(21)8(22)11(27-9)19-5-2-6(20)16-13(19)25/h2,5,7-9,11,21-22H,3-4H2,1H3,(H,14,23)(H,15,24)(H,16,20,25)/t7-,8+,9-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.7143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.321 g/mol | logS: -0.6939 | SlogP: -3.0624 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0470624 | Sterimol/B1: 3.15152 | Sterimol/B2: 3.99611 | Sterimol/B3: 4.42049 | |||
| Sterimol/B4: 5.07263 | Sterimol/L: 19.0632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.943 | Positive charged surface: 383.481 | Negative charged surface: 223.462 | Volume: 309.875 | |||
| Hydrophobic surface: 317.628 | Hydrophilic surface: 289.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.