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| SMILES: | O=C1NC(CC1)C(=O)NC(=O)C(NCC)Cc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C13H19N5O3/c1-2-15-10(5-8-6-14-7-16-8)13(21)18-12(20)9-3-4-11(19)17-9/h6-7,9-10,15H,2-5H2,1H3,(H,14,16)(H,17,19)(H,18,20,21)/p+1/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.4408 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.335 g/mol | logS: -1.21179 | SlogP: -1.72923 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0742277 | Sterimol/B1: 2.19872 | Sterimol/B2: 3.7309 | Sterimol/B3: 3.87873 | |||
| Sterimol/B4: 7.78315 | Sterimol/L: 16.4172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 544.013 | Positive charged surface: 412.644 | Negative charged surface: 131.369 | Volume: 277.5 | |||
| Hydrophobic surface: 255.559 | Hydrophilic surface: 288.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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