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| SMILES: | P1(OC(C(O)C2NC3C(N=C(NC3=O)N)N=C2)C(O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,3-8,13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)/p-1/t3-,4+,5+,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=13.2739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.232 g/mol | logS: -0.01057 | SlogP: -5.2964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0943378 | Sterimol/B1: 2.82061 | Sterimol/B2: 3.31073 | Sterimol/B3: 5.3794 | |||
| Sterimol/B4: 5.51103 | Sterimol/L: 15.0815 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 512.768 | Positive charged surface: 316.826 | Negative charged surface: 195.942 | Volume: 264.875 | |||
| Hydrophobic surface: 139.869 | Hydrophilic surface: 372.899 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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