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| SMILES: | O1C(C(=O)NCCNC(=O)NC)C(O)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C14H21N5O6/c1-7-6-19(14(24)18-11(7)21)9-5-8(20)10(25-9)12(22)16-3-4-17-13(23)15-2/h6,8-10,20H,3-5H2,1-2H3,(H,16,22)(H2,15,17,23)(H,18,21,24)/t8-,9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-3.13021 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.351 g/mol | logS: -0.68181 | SlogP: -2.0369 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0315991 | Sterimol/B1: 2.36225 | Sterimol/B2: 3.14835 | Sterimol/B3: 3.86105 | |||
| Sterimol/B4: 6.23334 | Sterimol/L: 21.0629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.942 | Positive charged surface: 449.071 | Negative charged surface: 171.871 | Volume: 311.125 | |||
| Hydrophobic surface: 340.993 | Hydrophilic surface: 279.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.