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| SMILES: | O(C)C1CC(N2c3ncnc(N)c3NC2)C(O)C1O |
| InChI: | InChI=1/C11H17N5O3/c1-19-6-2-5(8(17)9(6)18)16-4-15-7-10(12)13-3-14-11(7)16/h3,5-6,8-9,15,17-18H,2,4H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m1/s1 |
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Potential Energy Epot(MMFF94)=165.996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 267.289 g/mol | logS: -0.29752 | SlogP: -1.2427 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0410338 | Sterimol/B1: 2.91646 | Sterimol/B2: 3.12742 | Sterimol/B3: 3.5468 | |||
| Sterimol/B4: 5.48196 | Sterimol/L: 14.9699 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 464.131 | Positive charged surface: 391.041 | Negative charged surface: 73.0899 | Volume: 241.75 | |||
| Hydrophobic surface: 219.317 | Hydrophilic surface: 244.814 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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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