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| SMILES: | P(OP(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)[O-])(=O)([O-])[ O-] |
| InChI: | InChI=1/C10H14N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/q-1/p-3/t4-,6-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=43.5428 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.171 g/mol | logS: -0.82392 | SlogP: -5.2487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0665389 | Sterimol/B1: 2.49386 | Sterimol/B2: 4.86108 | Sterimol/B3: 5.68469 | |||
| Sterimol/B4: 5.88479 | Sterimol/L: 15.9505 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.986 | Positive charged surface: 273.378 | Negative charged surface: 318.608 | Volume: 294.25 | |||
| Hydrophobic surface: 137.902 | Hydrophilic surface: 454.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 6 | 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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