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| SMILES: | O1C(CO)C(O)C([O-])C1n1cc(c2c1ncnc2N)C=1NCCN=1 |
| InChI: | InChI=1/C14H17N6O4/c15-11-8-6(12-16-1-2-17-12)3-20(13(8)19-5-18-11)14-10(23)9(22)7(4-21)24-14/h3,5,7,9-10,14,21-22H,1-2,4H2,(H,16,17)(H2,15,18,19)/q-1/t7-,9+,10-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.2841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 333.328 g/mol | logS: -1.7667 | SlogP: -1.4915 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0803802 | Sterimol/B1: 3.67805 | Sterimol/B2: 4.26721 | Sterimol/B3: 4.88961 | |||
| Sterimol/B4: 6.87871 | Sterimol/L: 13.3445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 537.055 | Positive charged surface: 389.455 | Negative charged surface: 142.049 | Volume: 286.125 | |||
| Hydrophobic surface: 237.815 | Hydrophilic surface: 299.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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