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| SMILES: | P(OP(OP(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(=O)[O-])(=O)[O-])(=O )([O-])[O-] |
| InChI: | InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=-3.8775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 479.124 g/mol | logS: 0.27877 | SlogP: -7.6557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0605016 | Sterimol/B1: 3.59164 | Sterimol/B2: 3.99161 | Sterimol/B3: 4.29306 | |||
| Sterimol/B4: 8.24829 | Sterimol/L: 16.7136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.083 | Positive charged surface: 242.179 | Negative charged surface: 389.904 | Volume: 314.875 | |||
| Hydrophobic surface: 132.255 | Hydrophilic surface: 499.828 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 7 | 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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