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| SMILES: | P(OP(OP(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C([O-])C1O)(=O)[O-])(=O )[O-])(=O)([O-])[O-] |
| InChI: | InChI=1/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/q-1/p-4/t3-,5-,6-,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=16.6181 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 518.141 g/mol | logS: -0.386 | SlogP: -7.6697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0759806 | Sterimol/B1: 2.7317 | Sterimol/B2: 4.39175 | Sterimol/B3: 6.2123 | |||
| Sterimol/B4: 6.32598 | Sterimol/L: 19.371 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.317 | Positive charged surface: 257.703 | Negative charged surface: 417.614 | Volume: 339.375 | |||
| Hydrophobic surface: 120.676 | Hydrophilic surface: 554.641 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 8 | 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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