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| SMILES: | S=C1N=CNc2n(cnc12)C1OC2C(OP(OC2)(=O)[O-])C1O |
| InChI: | InChI=1/C10H11N4O6PS/c15-6-7-4(1-18-21(16,17)20-7)19-10(6)14-3-13-5-8(14)11-2-12-9(5)22/h2-4,6-7,10,15H,1H2,(H,16,17)(H,11,12,22)/p-1/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.0005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.252 g/mol | logS: -2.42367 | SlogP: -1.8202 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056737 | Sterimol/B1: 2.58452 | Sterimol/B2: 3.38565 | Sterimol/B3: 3.47009 | |||
| Sterimol/B4: 6.32371 | Sterimol/L: 15.2779 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.528 | Positive charged surface: 262.894 | Negative charged surface: 227.634 | Volume: 251.375 | |||
| Hydrophobic surface: 188.031 | Hydrophilic surface: 302.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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