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| SMILES: | O=C1NC(=NC(C)=C1N1CCN(CC1)C(=O)NC(CCC(O)=O)C(O)=O)C |
| InChI: | InChI=1/C16H23N5O6/c1-9-13(14(24)18-10(2)17-9)20-5-7-21(8-6-20)16(27)19-11(15(25)26)3-4-12(22)23/h11H,3-8H2,1-2H3,(H,19,27)(H,22,23)(H,25,26)(H,17,18,24)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.5313 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.389 g/mol | logS: -1.07557 | SlogP: -0.5887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0511643 | Sterimol/B1: 3.14715 | Sterimol/B2: 3.71308 | Sterimol/B3: 3.77545 | |||
| Sterimol/B4: 6.97881 | Sterimol/L: 17.3151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.059 | Positive charged surface: 432.817 | Negative charged surface: 199.242 | Volume: 336.25 | |||
| Hydrophobic surface: 328.553 | Hydrophilic surface: 303.506 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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
