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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC1OC(n2c3N=CNC (=O)c3nc2)CC1)(=O)[O-] |
| InChI: | InChI=1/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)/p-1/t11-,12+,13-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=-1.28247 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 564.432 g/mol | logS: -2.9012 | SlogP: -0.2597 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.050589 | Sterimol/B1: 2.32025 | Sterimol/B2: 2.79496 | Sterimol/B3: 5.48859 | |||
| Sterimol/B4: 11.0783 | Sterimol/L: 20.3313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 845.98 | Positive charged surface: 488.629 | Negative charged surface: 357.351 | Volume: 452.625 | |||
| Hydrophobic surface: 403.918 | Hydrophilic surface: 442.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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