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| SMILES: | S(OP(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(O)=O)(=O)(=O)[O-] |
| InChI: | InChI=1/C10H13N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/q-1/p-1/t4-,6+,7-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=-44.9564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.271 g/mol | logS: -1.37095 | SlogP: -2.915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0571772 | Sterimol/B1: 2.46285 | Sterimol/B2: 4.42107 | Sterimol/B3: 5.16514 | |||
| Sterimol/B4: 5.56309 | Sterimol/L: 16.2045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.182 | Positive charged surface: 290.08 | Negative charged surface: 285.102 | Volume: 292.125 | |||
| Hydrophobic surface: 137.182 | Hydrophilic surface: 438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 8 | Acid groups: 4 | 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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