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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)=79.4888 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: 0.0446549 | Sterimol/B1: 2.67581 | Sterimol/B2: 3.0004 | Sterimol/B3: 3.1548 | |||
| Sterimol/B4: 6.6535 | Sterimol/L: 15.2272 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 491.793 | Positive charged surface: 212.812 | Negative charged surface: 278.981 | Volume: 237.75 | |||
| Hydrophobic surface: 155.436 | Hydrophilic surface: 336.357 | |||||
| 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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