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| SMILES: | P(OCC1OC(N2C=CC(=NC2=O)N)CC1)(=O)([O-])[O-] |
| InChI: | InChI=1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/p-2/t6-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=-7.42942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.184 g/mol | logS: -0.81165 | SlogP: -2.4269 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105141 | Sterimol/B1: 3.01171 | Sterimol/B2: 3.63957 | Sterimol/B3: 3.88793 | |||
| Sterimol/B4: 4.76325 | Sterimol/L: 15.2288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.006 | Positive charged surface: 241.878 | Negative charged surface: 222.128 | Volume: 226 | |||
| Hydrophobic surface: 198.697 | Hydrophilic surface: 265.309 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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