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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)=47.9953 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: 0.0871826 | Sterimol/B1: 4.20528 | Sterimol/B2: 4.36827 | Sterimol/B3: 4.60074 | |||
| Sterimol/B4: 6.89425 | Sterimol/L: 13.9643 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.084 | Positive charged surface: 395.938 | Negative charged surface: 138.672 | Volume: 285.375 | |||
| Hydrophobic surface: 253.108 | Hydrophilic surface: 286.976 | |||||
| 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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