Type: Ionized
Formula: C13H25N5O3+2
| SMILES: |
O=C(N)C([NH3+])\C=C\C1[N+](C)(C)C(=CN1C)CC([NH3+])C(=O)[O-] |
| InChI: |
InChI=1/C13H23N5O3/c1-17-7-8(6-10(15)13(20)21)18(2,3)11(17)5-4-9(14)12(16)19/h4-5,7,9-11H,6,14-15H2,1-3H3,(H2-,16,19,20,21)/p+2/b5-4+/t9-,10-,11+/m0/s1 |
MOE's Descriptors
| Physical Properties | | | |
| Molecular Weight: 299.375 g/mol | logS: 0.11984 | SlogP: -4.4218 | Reactive groups: 0 |
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| Topological Properties | | | |
| Globularity: 0.0942469 | Sterimol/B1: 2.25563 | Sterimol/B2: 3.14032 | Sterimol/B3: 3.96152 |
| Sterimol/B4: 7.57606 | Sterimol/L: 15.1011 | | | |
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| Surface and Volume Properties | | | |
| Accessible surface: 545.014 | Positive charged surface: 449.859 | Negative charged surface: 95.1552 | Volume: 295.125 |
| Hydrophobic surface: 227.171 | Hydrophilic surface: 317.843 | | |
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| Pharmacophoric Properties | | | |
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 3 |
| Chiral centers: 3 | | | |
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| 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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