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| SMILES: | P(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O)(=O)CP(OP(O)(O)=O)(O )=O |
| InChI: | InChI=1/C11H17N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/q-1/t5-,7+,8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-117.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 504.202 g/mol | logS: 0.26404 | SlogP: -4.195 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0859363 | Sterimol/B1: 2.72706 | Sterimol/B2: 3.41714 | Sterimol/B3: 5.5751 | |||
| Sterimol/B4: 7.66211 | Sterimol/L: 17.8577 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.815 | Positive charged surface: 400.142 | Negative charged surface: 287.673 | Volume: 355.875 | |||
| Hydrophobic surface: 188.065 | Hydrophilic surface: 499.75 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 13 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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