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| SMILES: | P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-] |
| InChI: | InChI=1/C11H16N5O7P/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(23-9)4-22-5-24(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,13,17,18)(H2,19,20,21)/t7-,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=19.658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.251 g/mol | logS: -0.04273 | SlogP: -0.6825 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0849785 | Sterimol/B1: 2.164 | Sterimol/B2: 2.93501 | Sterimol/B3: 3.87885 | |||
| Sterimol/B4: 10.1168 | Sterimol/L: 14.6164 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.63 | Positive charged surface: 307.603 | Negative charged surface: 254.027 | Volume: 279.875 | |||
| Hydrophobic surface: 221.709 | Hydrophilic surface: 339.921 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: no related molecules available.