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| SMILES: | P(OCC1OC(N2N=CC(=O)NC2=O)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/p-2/t3-,5+,6+,7+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.7507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.154 g/mol | logS: 0.23106 | SlogP: -5.2542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0936378 | Sterimol/B1: 2.40869 | Sterimol/B2: 3.47243 | Sterimol/B3: 4.06024 | |||
| Sterimol/B4: 6.70589 | Sterimol/L: 13.7411 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 477.077 | Positive charged surface: 234.86 | Negative charged surface: 242.217 | Volume: 229 | |||
| Hydrophobic surface: 97.7703 | Hydrophilic surface: 379.3067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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