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| SMILES: | P(OCC1OC(n2c3ncnc(NC)c3nc2)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C11H15N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/q-1/p-2/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=52.6056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 358.227 g/mol | logS: -1.0404 | SlogP: -3.204 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0490618 | Sterimol/B1: 3.27979 | Sterimol/B2: 3.28896 | Sterimol/B3: 4.34567 | |||
| Sterimol/B4: 6.15483 | Sterimol/L: 16.7182 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 543.575 | Positive charged surface: 324.881 | Negative charged surface: 218.694 | Volume: 275.625 | |||
| Hydrophobic surface: 234.44 | Hydrophilic surface: 309.135 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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