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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2ncnc(NCC[NH3+])c2nc1 |
| InChI: | InChI=1/C12H17N6O4/c13-1-2-14-10-7-11(16-4-15-10)18(5-17-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,19-20H,1-3,13H2,(H,14,15,16)/q-1/p+1/t6-,8+,9+,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.314 g/mol | logS: -0.77675 | SlogP: -2.3747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419197 | Sterimol/B1: 2.30023 | Sterimol/B2: 2.54119 | Sterimol/B3: 4.78931 | |||
| Sterimol/B4: 6.7055 | Sterimol/L: 16.781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 530.958 | Positive charged surface: 419.678 | Negative charged surface: 111.281 | Volume: 270.5 | |||
| Hydrophobic surface: 238.372 | Hydrophilic surface: 292.586 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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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