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| SMILES: | P1(OC(C(O)C2=NC3C(N=C(NC3=O)N)NC2)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/h4-8,12,16-17H,1-2H2,(H,19,20)(H3,11,14,15,18)/p-1/t4-,5-,6-,7+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=2.10653 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.232 g/mol | logS: -0.30937 | SlogP: -5.2948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0776164 | Sterimol/B1: 3.39891 | Sterimol/B2: 3.91898 | Sterimol/B3: 4.45391 | |||
| Sterimol/B4: 5.54849 | Sterimol/L: 15.399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.109 | Positive charged surface: 316.393 | Negative charged surface: 194.716 | Volume: 263.75 | |||
| Hydrophobic surface: 146.588 | Hydrophilic surface: 364.521 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 8 | Acid groups: 2 | 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: 0 | ||||
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