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| SMILES: | P1(OC2C(O1)C(OC2CO)n1c2N=C(NC(=O)c2nc1)N)(O)=O |
| InChI: | InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=14.8254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.208 g/mol | logS: -1.1498 | SlogP: -2.6279 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0648581 | Sterimol/B1: 2.43622 | Sterimol/B2: 2.90554 | Sterimol/B3: 3.34611 | |||
| Sterimol/B4: 7.44758 | Sterimol/L: 12.9313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.609 | Positive charged surface: 317.651 | Negative charged surface: 189.958 | Volume: 253.375 | |||
| Hydrophobic surface: 137.684 | Hydrophilic surface: 369.925 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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