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| SMILES: | P(OCC1OC(n2c3NC=NC(=O)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.6858 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.192 g/mol | logS: -0.54535 | SlogP: -4.0331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985496 | Sterimol/B1: 2.5699 | Sterimol/B2: 3.23614 | Sterimol/B3: 4.02906 | |||
| Sterimol/B4: 5.94941 | Sterimol/L: 15.2243 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.016 | Positive charged surface: 262.613 | Negative charged surface: 212.403 | Volume: 248 | |||
| Hydrophobic surface: 178.696 | Hydrophilic surface: 296.32 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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: 0 | ||||
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