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| SMILES: | O=C(NC(Cc1[nH+]c[nH]c1)C(=O)[O-])C([NH3+])C |
| InChI: | InChI=1/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p+1/t5-,7+/m1/s1 |
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Potential Energy Epot(MMFF94)=3.89943 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 227.244 g/mol | logS: -0.5757 | SlogP: -3.76363 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045246 | Sterimol/B1: 2.7134 | Sterimol/B2: 2.85963 | Sterimol/B3: 3.30564 | |||
| Sterimol/B4: 6.03071 | Sterimol/L: 13.6857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 437.02 | Positive charged surface: 342.489 | Negative charged surface: 94.5311 | Volume: 207.125 | |||
| Hydrophobic surface: 163.936 | Hydrophilic surface: 273.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| 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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