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| SMILES: | O=C(NCC(=O)[O-])C(NC(=O)C[NH3+])Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C10H15N5O4/c11-2-8(16)15-7(1-6-3-12-5-14-6)10(19)13-4-9(17)18/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,19)(H,15,16)(H,17,18)/p+1/t7-/m1/s1 |
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Potential Energy Epot(MMFF94)=13.4397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 270.269 g/mol | logS: -0.42106 | SlogP: -5.03593 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603293 | Sterimol/B1: 2.8932 | Sterimol/B2: 3.42123 | Sterimol/B3: 4.23851 | |||
| Sterimol/B4: 6.17973 | Sterimol/L: 14.0075 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 476.982 | Positive charged surface: 382.733 | Negative charged surface: 94.2491 | Volume: 237.75 | |||
| Hydrophobic surface: 164.357 | Hydrophilic surface: 312.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 1 | ||||||
| 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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