Type: Neutral
Formula: C11H14N3O7P
| SMILES: |
P(OCc1c[nH+]c(C)c([O-])c1CNC1=CONC1=O)(O)(O)=O |
| InChI: |
InChI=1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19) |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 331.221 g/mol | logS: -0.40565 | SlogP: -0.98278 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.111442 | Sterimol/B1: 1.98809 | Sterimol/B2: 3.61229 | Sterimol/B3: 3.97415 |
| Sterimol/B4: 10.5262 | Sterimol/L: 13.1706 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 536.861 | Positive charged surface: 299.57 | Negative charged surface: 237.292 | Volume: 261.25 |
| Hydrophobic surface: 203.775 | Hydrophilic surface: 333.086 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 1 |
| Chiral centers: 0 | | | |
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| 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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