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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)=69.1116 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: 0.0472222 | Sterimol/B1: 2.38742 | Sterimol/B2: 2.51376 | Sterimol/B3: 4.87279 | |||
| Sterimol/B4: 6.56949 | Sterimol/L: 16.7203 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.511 | Positive charged surface: 415.403 | Negative charged surface: 118.108 | Volume: 272 | |||
| Hydrophobic surface: 227.094 | Hydrophilic surface: 306.417 | |||||
| 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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