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| SMILES: | OC(=O)C1NCC2C(CC(CC2)Cc2[nH]nnn2)C1 |
| InChI: | InChI=1/C12H19N5O2/c18-12(19)10-5-9-3-7(1-2-8(9)6-13-10)4-11-14-16-17-15-11/h7-10,13H,1-6H2,(H,18,19)(H,14,15,16,17)/t7-,8-,9+,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.6928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 265.317 g/mol | logS: -0.92574 | SlogP: 0.22117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131834 | Sterimol/B1: 3.08229 | Sterimol/B2: 3.46475 | Sterimol/B3: 3.9224 | |||
| Sterimol/B4: 4.95936 | Sterimol/L: 14.5777 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.661 | Positive charged surface: 301.553 | Negative charged surface: 127.827 | Volume: 242.625 | |||
| Hydrophobic surface: 263.696 | Hydrophilic surface: 198.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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Ions/Tautomers related molecules
