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| SMILES: | P(OCC1OC([NH+]2C=3NC(=O)NC(=O)C=3N=C2)C([O-])C1O)(=O)([O-])[ O-] |
| InChI: | InChI=1/C10H12N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15H,1H2,(H2,19,20,21)(H2,12,13,17,18)/q-1/p-1/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=-37.6377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.191 g/mol | logS: -0.58217 | SlogP: -6.4183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751894 | Sterimol/B1: 2.63759 | Sterimol/B2: 3.6149 | Sterimol/B3: 3.63005 | |||
| Sterimol/B4: 7.56206 | Sterimol/L: 14.5354 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 511.557 | Positive charged surface: 249.169 | Negative charged surface: 262.388 | Volume: 257.75 | |||
| Hydrophobic surface: 113.446 | Hydrophilic surface: 398.111 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 4 | Basic groups: 1 | |||
| 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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