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| SMILES: | P(OCC1OC(n2cnc(C(=O)[O-])c2N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H13N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13H,1,10H2,(H,15,16)(H2,17,18,19)/q-1/p-3/t3-,5+,6-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.9351 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.165 g/mol | logS: 0.13525 | SlogP: -5.2432 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727642 | Sterimol/B1: 2.216 | Sterimol/B2: 3.58638 | Sterimol/B3: 3.8594 | |||
| Sterimol/B4: 6.56517 | Sterimol/L: 15.314 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.819 | Positive charged surface: 201.481 | Negative charged surface: 289.337 | Volume: 243.125 | |||
| Hydrophobic surface: 140.586 | Hydrophilic surface: 350.233 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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