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| SMILES: | P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1NN=N)(O)(O)=O |
| InChI: | InChI=1/C10H16N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H2,11,13)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m1/s1 |
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Potential Energy Epot(MMFF94)=-60.1628 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.24 g/mol | logS: -0.12573 | SlogP: -1.49973 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685438 | Sterimol/B1: 2.38097 | Sterimol/B2: 3.44697 | Sterimol/B3: 3.89861 | |||
| Sterimol/B4: 9.20107 | Sterimol/L: 14.366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.636 | Positive charged surface: 319.954 | Negative charged surface: 246.682 | Volume: 273.375 | |||
| Hydrophobic surface: 215.179 | Hydrophilic surface: 351.457 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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Ions/Tautomers related molecules
