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| SMILES: | Ic1c2c(ncnc2N)n(c1)C1CC([NH3+])C(O)C1O |
| InChI: | InChI=1/C11H14IN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/p+1/t5-,6-,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=28.2448 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.178 g/mol | logS: -2.34487 | SlogP: -1.0093 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519244 | Sterimol/B1: 3.16723 | Sterimol/B2: 3.19767 | Sterimol/B3: 4.14339 | |||
| Sterimol/B4: 6.48702 | Sterimol/L: 13.7835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 475.682 | Positive charged surface: 304.664 | Negative charged surface: 165.541 | Volume: 256 | |||
| Hydrophobic surface: 230.593 | Hydrophilic surface: 245.089 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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