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| SMILES: | O=C1NC(=Nc2ncc(nc12)CCCNc1ccc(cc1)C(=O)[O-])N |
| InChI: | InChI=1/C16H16N6O3/c17-16-21-13-12(14(23)22-16)20-11(8-19-13)2-1-7-18-10-5-3-9(4-6-10)15(24)25/h3-6,8,18H,1-2,7H2,(H,24,25)(H3,17,19,21,22,23)/p-1 |
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Potential Energy Epot(MMFF94)=45.0402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.335 g/mol | logS: -2.29693 | SlogP: -0.42563 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312434 | Sterimol/B1: 2.56162 | Sterimol/B2: 3.18021 | Sterimol/B3: 4.46055 | |||
| Sterimol/B4: 4.84047 | Sterimol/L: 21.038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.006 | Positive charged surface: 360.712 | Negative charged surface: 234.294 | Volume: 303.875 | |||
| Hydrophobic surface: 268.911 | Hydrophilic surface: 326.095 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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