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| SMILES: | P(OP1(OCC2OC(Nc3ncnc4n(C5OC(CO1)C(O)C5[O-])c(nc34)N)C([O-])C 2O)=O)(O)(O)=O |
| InChI: | InChI=1/C15H20N6O13P2/c16-15-19-6-11-17-3-18-12(6)21(15)14-10(25)8(23)5(33-14)2-31-36(29,34-35(26,27)28)30-1-4-7(22)9(24)13(20-11)32-4/h3-5,7-10,13-14,22-23H,1-2H2,(H2,16,19)(H,17,18,20)(H2,26,27,28)/q-2/t4-,5+,7+,8-,9+,10-,13+,14-,36-/m1/s1 |
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Potential Energy Epot(MMFF94)=-20.7376 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 554.302 g/mol | logS: -1.34023 | SlogP: -4.018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234628 | Sterimol/B1: 2.097 | Sterimol/B2: 2.53836 | Sterimol/B3: 6.96898 | |||
| Sterimol/B4: 7.69474 | Sterimol/L: 15.351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.309 | Positive charged surface: 373.075 | Negative charged surface: 218.233 | Volume: 396 | |||
| Hydrophobic surface: 206.083 | Hydrophilic surface: 385.226 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 13 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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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