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| SMILES: | SP(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O)=O |
| InChI: | InChI=1/C10H13N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,18,19,23)/q-1/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=8.15255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.283 g/mol | logS: -2.01278 | SlogP: -1.462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0778155 | Sterimol/B1: 2.65313 | Sterimol/B2: 3.85901 | Sterimol/B3: 5.02614 | |||
| Sterimol/B4: 6.10959 | Sterimol/L: 15.3594 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 541.569 | Positive charged surface: 322.042 | Negative charged surface: 219.527 | Volume: 276 | |||
| Hydrophobic surface: 166.933 | Hydrophilic surface: 374.636 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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