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| SMILES: | O(CCCNc1ncnc2c1c(ccc2)C(=O)[O-])CC |
| InChI: | InChI=1/C14H17N3O3/c1-2-20-8-4-7-15-13-12-10(14(18)19)5-3-6-11(12)16-9-17-13/h3,5-6,9H,2,4,7-8H2,1H3,(H,18,19)(H,15,16,17)/p-1 |
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Potential Energy Epot(MMFF94)=22.6032 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 274.3 g/mol | logS: -3.14361 | SlogP: 0.8318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0154953 | Sterimol/B1: 2.59584 | Sterimol/B2: 2.68835 | Sterimol/B3: 4.36307 | |||
| Sterimol/B4: 6.3186 | Sterimol/L: 17.0955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.367 | Positive charged surface: 355.98 | Negative charged surface: 161.989 | Volume: 259.625 | |||
| Hydrophobic surface: 348.894 | Hydrophilic surface: 174.473 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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