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| SMILES: | O1C(CO)C(O)C(O)C1n1nc2N=CNC(=O)c2c1 |
| InChI: | InChI=1/C10H12N4O5/c15-2-5-6(16)7(17)10(19-5)14-1-4-8(13-14)11-3-12-9(4)18/h1,3,5-7,10,15-17H,2H2,(H,11,12,13,18)/t5-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.9575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 268.229 g/mol | logS: -0.29363 | SlogP: -2.0067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111125 | Sterimol/B1: 2.24416 | Sterimol/B2: 3.38735 | Sterimol/B3: 4.41969 | |||
| Sterimol/B4: 5.51981 | Sterimol/L: 12.7652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 448.361 | Positive charged surface: 308.317 | Negative charged surface: 140.044 | Volume: 221 | |||
| Hydrophobic surface: 138.099 | Hydrophilic surface: 310.262 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
