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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-])(OCC1OC(N2C=C(F)C (=O)NC2=O)CC1O)(=O)[O-] |
| InChI: | InChI=1/C19H23FN7O11P/c1-8-4-26(18(31)22-16(8)29)14-2-10(24-25-21)12(37-14)6-35-39(33,34)36-7-13-11(28)3-15(38-13)27-5-9(20)17(30)23-19(27)32/h4-5,10-15,28H,2-3,6-7H2,1H3,(H,33,34)(H,22,29,31)(H,23,30,32)/p-1/t10-,11+,12-,13+,14-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=-29.2466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.395 g/mol | logS: -2.14305 | SlogP: -1.3852 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0685576 | Sterimol/B1: 2.50885 | Sterimol/B2: 2.7201 | Sterimol/B3: 6.24132 | |||
| Sterimol/B4: 8.8546 | Sterimol/L: 19.2313 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 812.986 | Positive charged surface: 420.172 | Negative charged surface: 392.814 | Volume: 441.375 | |||
| Hydrophobic surface: 386.485 | Hydrophilic surface: 426.501 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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