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| SMILES: | O1C(CO)C([O-])C([NH+](CC)CC)C1n1c2ncnc(N)c2nc1 |
| InChI: | InChI=1/C14H21N6O3/c1-3-19(4-2)10-11(22)8(5-21)23-14(10)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21H,3-5H2,1-2H3,(H2,15,16,17)/q-1/p+1/t8-,10-,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=49.4218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.369 g/mol | logS: -1.76466 | SlogP: -1.5139 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.257635 | Sterimol/B1: 2.11278 | Sterimol/B2: 2.55202 | Sterimol/B3: 5.96063 | |||
| Sterimol/B4: 9.61298 | Sterimol/L: 13.464 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.31 | Positive charged surface: 384.779 | Negative charged surface: 148.531 | Volume: 300.875 | |||
| Hydrophobic surface: 262.018 | Hydrophilic surface: 271.292 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| 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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