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| SMILES: | P1(OC2C(OC(N3c4ncnc(N)c4NC3=O)C2O)CO1)(=O)[O-] |
| InChI: | InChI=1/C10H12N5O7P/c11-7-4-8(13-2-12-7)15(10(17)14-4)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,14,17)(H,18,19)(H2,11,12,13)/p-1/t3-,5+,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=3.51306 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.2 g/mol | logS: -0.86707 | SlogP: -2.6899 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101964 | Sterimol/B1: 2.48946 | Sterimol/B2: 3.39411 | Sterimol/B3: 4.43777 | |||
| Sterimol/B4: 7.27452 | Sterimol/L: 14.5739 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.751 | Positive charged surface: 297.823 | Negative charged surface: 192.929 | Volume: 249.875 | |||
| Hydrophobic surface: 118.597 | Hydrophilic surface: 372.154 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 2 | 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: 1 | ||||
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