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| SMILES: | P(OC1C(OP(=O)([O-])[O-])C(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(=O)([ O-])[O-] |
| InChI: | InChI=1/C10H15N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6(26-28(21,22)23)5(3(1-16)24-9)25-27(18,19)20/h2-3,5-6,9,16H,1H2,(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/p-4/t3-,5+,6+,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=14.6514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.17 g/mol | logS: -0.5269 | SlogP: -7.1547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0763914 | Sterimol/B1: 2.21229 | Sterimol/B2: 3.75643 | Sterimol/B3: 3.98433 | |||
| Sterimol/B4: 8.15481 | Sterimol/L: 13.5917 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 536.097 | Positive charged surface: 236.366 | Negative charged surface: 299.731 | Volume: 296.75 | |||
| Hydrophobic surface: 126.985 | Hydrophilic surface: 409.112 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | 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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