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| SMILES: | P1(OC2C(CC(n3c4ncnc(N)c4nc3)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C11H14N5O5P/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5-2-20-22(18,19)21-9(5)8(6)17/h3-6,8-9,17H,1-2H2,(H,18,19)(H2,12,13,14)/p-1/t5-,6-,8+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=9.49925 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.229 g/mol | logS: -1.77307 | SlogP: -1.7605 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109514 | Sterimol/B1: 2.6787 | Sterimol/B2: 3.56347 | Sterimol/B3: 3.65565 | |||
| Sterimol/B4: 6.93629 | Sterimol/L: 13.6165 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.082 | Positive charged surface: 317.813 | Negative charged surface: 158.269 | Volume: 253.875 | |||
| Hydrophobic surface: 175.767 | Hydrophilic surface: 300.315 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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: 0 | Oprea's lead like rule: 1 | ||||
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