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| SMILES: | P1(OC2C(OC(n3c4N=CNC(=O)c4nc3)C2O)CO1)(O)=O |
| InChI: | InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=36.3563 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 330.193 g/mol | logS: -1.09887 | SlogP: -1.9143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101598 | Sterimol/B1: 3.49807 | Sterimol/B2: 3.79552 | Sterimol/B3: 3.90724 | |||
| Sterimol/B4: 5.13813 | Sterimol/L: 14.2961 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.476 | Positive charged surface: 295.125 | Negative charged surface: 182.351 | Volume: 241.125 | |||
| Hydrophobic surface: 162.265 | Hydrophilic surface: 315.211 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
