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| SMILES: | OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C[NH3+] |
| InChI: | InChI=1/C11H14N6O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2,12H2,(H2,13,14,15)/p+1/t6-,8+,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=22.8586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 263.281 g/mol | logS: -1.32423 | SlogP: -2.0512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123409 | Sterimol/B1: 2.70052 | Sterimol/B2: 3.32142 | Sterimol/B3: 4.79294 | |||
| Sterimol/B4: 5.16792 | Sterimol/L: 13.5209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 466.257 | Positive charged surface: 373.327 | Negative charged surface: 92.9293 | Volume: 234.625 | |||
| Hydrophobic surface: 143.31 | Hydrophilic surface: 322.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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