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| SMILES: | O1C(CO)C(NC(=O)N(N=O)C)C(O)C1N1C=CC(=NC1=O)N |
| InChI: | InChI=1/C11H16N6O6/c1-16(15-22)10(20)14-7-5(4-18)23-9(8(7)19)17-3-2-6(12)13-11(17)21/h2-3,5,7-9,18-19H,4H2,1H3,(H,14,20)(H2,12,13,21)/t5-,7+,8-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.5478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.285 g/mol | logS: -0.72209 | SlogP: -1.9376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0552016 | Sterimol/B1: 2.69876 | Sterimol/B2: 3.80503 | Sterimol/B3: 4.24175 | |||
| Sterimol/B4: 5.21009 | Sterimol/L: 16.1848 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.525 | Positive charged surface: 323.059 | Negative charged surface: 192.465 | Volume: 266.625 | |||
| Hydrophobic surface: 258.617 | Hydrophilic surface: 256.908 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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 | ||||
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Ions/Tautomers related molecules: no related molecules available.