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| SMILES: | O1C(COC(=O)CCC(=O)[O-])C(O)C(O)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H17N5O7/c15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)6(26-14)3-25-8(22)2-1-7(20)21/h4-6,10-11,14,23-24H,1-3H2,(H,20,21)(H2,15,16,17)/p-1/t6-,10+,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.3445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.31 g/mol | logS: -1.59352 | SlogP: -2.8035 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0453031 | Sterimol/B1: 2.1318 | Sterimol/B2: 4.29713 | Sterimol/B3: 4.89678 | |||
| Sterimol/B4: 5.2314 | Sterimol/L: 19.3639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.512 | Positive charged surface: 395.325 | Negative charged surface: 192.187 | Volume: 299.125 | |||
| Hydrophobic surface: 219.768 | Hydrophilic surface: 367.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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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