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| SMILES: | O1C(CO)C(O)C(O)C1N1C=2N(C)C(=NC(=O)C=2N(C1)Cc1ccccc1)N |
| InChI: | InChI=1/C18H23N5O5/c1-21-16-12(15(27)20-18(21)19)22(7-10-5-3-2-4-6-10)9-23(16)17-14(26)13(25)11(8-24)28-17/h2-6,11,13-14,17,24-26H,7-9H2,1H3,(H2,19,20,27)/t11-,13+,14+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.635 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.412 g/mol | logS: -1.91074 | SlogP: -1.5771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158811 | Sterimol/B1: 3.72707 | Sterimol/B2: 3.84957 | Sterimol/B3: 4.25059 | |||
| Sterimol/B4: 8.9608 | Sterimol/L: 13.8481 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.041 | Positive charged surface: 440.653 | Negative charged surface: 159.387 | Volume: 348.5 | |||
| Hydrophobic surface: 341.657 | Hydrophilic surface: 258.384 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.