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| SMILES: | O=C1CC(=O)C(NNc2ncccc2)=CC1CC(N)C(O)=O |
| InChI: | InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6,8-9,17H,5,7,15H2,(H,16,18)(H,21,22)/t8-,9+/m1/s1 |
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Potential Energy Epot(MMFF94)=85.8133 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 304.306 g/mol | logS: -0.66046 | SlogP: -0.1579 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.062443 | Sterimol/B1: 3.31616 | Sterimol/B2: 3.41186 | Sterimol/B3: 3.79053 | |||
| Sterimol/B4: 7.49633 | Sterimol/L: 14.6311 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.954 | Positive charged surface: 319.282 | Negative charged surface: 213.672 | Volume: 271.625 | |||
| Hydrophobic surface: 264.696 | Hydrophilic surface: 268.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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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