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| SMILES: | P(OP(OCC1OC(n2c3N=CNC(=O)c3nc2)C([O-])C1O)(=O)[O-])(=O)([O-] )[O-] |
| InChI: | InChI=1/C10H13N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/q-1/p-3/t4-,6-,7-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.0673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.155 g/mol | logS: -0.47597 | SlogP: -5.3709 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0655673 | Sterimol/B1: 2.38575 | Sterimol/B2: 4.67862 | Sterimol/B3: 4.78169 | |||
| Sterimol/B4: 5.85729 | Sterimol/L: 16.8673 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.326 | Positive charged surface: 243.302 | Negative charged surface: 340.023 | Volume: 288.5 | |||
| Hydrophobic surface: 145.462 | Hydrophilic surface: 437.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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