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| SMILES: | P(OCC1[NH2+]C(C([O-])C1O)c1c2NC=NC(=O)c2[nH]c1)(=O)([O-])[O- ] |
| InChI: | InChI=1/C11H14N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-16H,2H2,(H,13,14,18)(H2,19,20,21)/q-1/p-1/t5-,7+,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=-59.2546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 344.22 g/mol | logS: 0.05666 | SlogP: -4.374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107858 | Sterimol/B1: 2.7055 | Sterimol/B2: 3.48105 | Sterimol/B3: 4.90968 | |||
| Sterimol/B4: 6.62411 | Sterimol/L: 12.795 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 486.528 | Positive charged surface: 267.776 | Negative charged surface: 218.751 | Volume: 258.875 | |||
| Hydrophobic surface: 143.423 | Hydrophilic surface: 343.105 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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