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| SMILES: | P(OCC1OC(n2c3ncnc(NC(CC(=O)[O-])C(=O)[O-])c3nc2)C([O-])C1O)( =O)([O-])[O-] |
| InChI: | InChI=1/C14H17N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/q-1/p-4/t5-,6-,9+,10-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.353 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.256 g/mol | logS: -1.4349 | SlogP: -6.5753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0761991 | Sterimol/B1: 2.51309 | Sterimol/B2: 4.02969 | Sterimol/B3: 4.88488 | |||
| Sterimol/B4: 7.13889 | Sterimol/L: 18.7618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 649.168 | Positive charged surface: 287.872 | Negative charged surface: 361.296 | Volume: 338.25 | |||
| Hydrophobic surface: 184.119 | Hydrophilic surface: 465.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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