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| SMILES: | P(OCC1OC(n2nc(nc2)C(=O)N)C([O-])C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H12N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13H,1H2,(H2,9,15)(H2,16,17,18)/q-1/p-2/t3-,4+,5-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.162 g/mol | logS: 0.47194 | SlogP: -4.695 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0806113 | Sterimol/B1: 3.1566 | Sterimol/B2: 3.70482 | Sterimol/B3: 4.15721 | |||
| Sterimol/B4: 6.0524 | Sterimol/L: 15.7692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 489.517 | Positive charged surface: 228.066 | Negative charged surface: 261.451 | Volume: 232.75 | |||
| Hydrophobic surface: 118.402 | Hydrophilic surface: 371.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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