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| SMILES: | O=C1N(CC(=O)[O-])C(NC1Cc1[nH+]c[nH]c1)C([NH3+])CO |
| InChI: | InChI=1/C11H17N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7-8,10,15,17H,1,3-4,12H2,(H,13,14)(H,18,19)/p+1/t7-,8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=21.5887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 284.296 g/mol | logS: 0.26353 | SlogP: -5.14953 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0842041 | Sterimol/B1: 2.0683 | Sterimol/B2: 4.16783 | Sterimol/B3: 4.46145 | |||
| Sterimol/B4: 6.2651 | Sterimol/L: 13.5829 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.946 | Positive charged surface: 387.724 | Negative charged surface: 103.222 | Volume: 251.875 | |||
| Hydrophobic surface: 189.368 | Hydrophilic surface: 301.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 3 | |||
| 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: 0 | ||||
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