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| SMILES: | O1C(CO)C(O)C([O-])C1n1ncc2c1ncnc2NO |
| InChI: | InChI=1/C10H12N5O5/c16-2-5-6(17)7(18)10(20-5)15-9-4(1-13-15)8(14-19)11-3-12-9/h1,3,5-7,10,16-17,19H,2H2,(H,11,12,14)/q-1/t5-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.515 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 282.236 g/mol | logS: -0.70061 | SlogP: -1.2274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104817 | Sterimol/B1: 2.52141 | Sterimol/B2: 3.98741 | Sterimol/B3: 4.34431 | |||
| Sterimol/B4: 6.19555 | Sterimol/L: 14.4463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 452.981 | Positive charged surface: 300.707 | Negative charged surface: 147.028 | Volume: 227.875 | |||
| Hydrophobic surface: 179.706 | Hydrophilic surface: 273.275 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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