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| SMILES: | O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)CCCC(=O)[O-] |
| InChI: | InChI=1/C17H18N4O3/c1-2-21-17-12(10-11-6-3-4-7-13(11)18-17)16(20-21)19-14(22)8-5-9-15(23)24/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,23,24)(H,19,20,22)/p-1 |
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Potential Energy Epot(MMFF94)=39.2531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 325.348 g/mol | logS: -4.44967 | SlogP: 1.7295 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0181379 | Sterimol/B1: 2.11259 | Sterimol/B2: 2.48339 | Sterimol/B3: 3.43904 | |||
| Sterimol/B4: 9.70516 | Sterimol/L: 18.5619 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 592.683 | Positive charged surface: 355.863 | Negative charged surface: 226.701 | Volume: 304.75 | |||
| Hydrophobic surface: 396.353 | Hydrophilic surface: 196.33 | |||||
| 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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