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| SMILES: | P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/p-1/t4-,6-,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.864 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 328.201 g/mol | logS: -1.51834 | SlogP: -2.4241 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0816797 | Sterimol/B1: 2.53852 | Sterimol/B2: 3.71222 | Sterimol/B3: 3.85032 | |||
| Sterimol/B4: 5.86015 | Sterimol/L: 15.8222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.381 | Positive charged surface: 310.981 | Negative charged surface: 170.4 | Volume: 244.625 | |||
| Hydrophobic surface: 166.324 | Hydrophilic surface: 315.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 1 | ||||
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