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| SMILES: | P(OP(OP(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(=O)[O-])(=O)[O-])(= O)([O-])[O-] |
| InChI: | InChI=1/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=39.1717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 503.15 g/mol | logS: -0.6115 | SlogP: -7.2721 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0508113 | Sterimol/B1: 2.58013 | Sterimol/B2: 4.70591 | Sterimol/B3: 5.27679 | |||
| Sterimol/B4: 5.5832 | Sterimol/L: 18.3185 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.803 | Positive charged surface: 298.53 | Negative charged surface: 355.273 | Volume: 335.5 | |||
| Hydrophobic surface: 139.883 | Hydrophilic surface: 513.92 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 7 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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