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| SMILES: | P(OCC1[NH2+]C(C(O)C1O)c1c2NC(=NC(=O)c2[nH]c1)N)(=O)([O-])[O- ] |
| InChI: | InChI=1/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/p-1/t4-,6-,8+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-71.0895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.243 g/mol | logS: 0.07725 | SlogP: -5.5258 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.246468 | Sterimol/B1: 2.67287 | Sterimol/B2: 3.59707 | Sterimol/B3: 6.04091 | |||
| Sterimol/B4: 6.39272 | Sterimol/L: 13.1075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 525.175 | Positive charged surface: 302.032 | Negative charged surface: 223.143 | Volume: 273.625 | |||
| Hydrophobic surface: 114.32 | Hydrophilic surface: 410.855 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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