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| SMILES: | O1C(CO)C(O)C(O)C1NC1=NC=NC2=NC=NC12 |
| InChI: | InChI=1/C10H13N5O4/c16-1-4-6(17)7(18)10(19-4)15-9-5-8(12-2-11-5)13-3-14-9/h2-7,10,16-18H,1H2,(H,11,12,13,14,15)/t4-,5-,6+,7+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.7582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.245 g/mol | logS: -0.95895 | SlogP: -2.7356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169477 | Sterimol/B1: 2.0822 | Sterimol/B2: 2.94626 | Sterimol/B3: 5.5147 | |||
| Sterimol/B4: 5.87021 | Sterimol/L: 12.5422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.984 | Positive charged surface: 354.039 | Negative charged surface: 108.945 | Volume: 225.375 | |||
| Hydrophobic surface: 164.429 | Hydrophilic surface: 298.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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
