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| SMILES: | P(OCC1OC(n2c3nc[n+]([O-])c(N)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/p-2/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=47.4693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.207 g/mol | logS: -1.22659 | SlogP: -4.8633 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0459426 | Sterimol/B1: 2.33096 | Sterimol/B2: 3.02715 | Sterimol/B3: 3.52128 | |||
| Sterimol/B4: 6.50065 | Sterimol/L: 16.5555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.367 | Positive charged surface: 289.761 | Negative charged surface: 206.606 | Volume: 263 | |||
| Hydrophobic surface: 181.063 | Hydrophilic surface: 315.304 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | 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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