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| SMILES: | P(OCC1OC(n2c3NC(=O)NC(=O)c3nc2)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5+,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-2.99034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.191 g/mol | logS: -0.39552 | SlogP: -4.3518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0770132 | Sterimol/B1: 2.2211 | Sterimol/B2: 3.57953 | Sterimol/B3: 3.67436 | |||
| Sterimol/B4: 6.54321 | Sterimol/L: 15.0802 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.848 | Positive charged surface: 251.622 | Negative charged surface: 241.225 | Volume: 256.375 | |||
| Hydrophobic surface: 146.845 | Hydrophilic surface: 346.003 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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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