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| SMILES: | OC1C([NH2+]C(CO)C1[O-])c1c2N=CNC(=O)c2[nH]c1 |
| InChI: | InChI=1/C11H13N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-16,18H,2H2,(H,13,14,19)/q-1/p+1/t5-,7-,9+,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=8.52327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 266.257 g/mol | logS: -0.01272 | SlogP: -2.3476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0811715 | Sterimol/B1: 2.57275 | Sterimol/B2: 3.22361 | Sterimol/B3: 3.47774 | |||
| Sterimol/B4: 6.08107 | Sterimol/L: 13.4059 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 450.912 | Positive charged surface: 313.993 | Negative charged surface: 136.92 | Volume: 227.125 | |||
| Hydrophobic surface: 151.714 | Hydrophilic surface: 299.198 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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