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| SMILES: | O=C1NCCCCC1NC(=O)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C14H18N4O3/c19-12-11(5-1-2-7-16-12)18-14(21)13(20)17-9-10-4-3-6-15-8-10/h3-4,6,8,11H,1-2,5,7,9H2,(H,16,19)(H,17,20)(H,18,21)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.323 g/mol | logS: -1.37216 | SlogP: -0.2509 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0603849 | Sterimol/B1: 2.45155 | Sterimol/B2: 3.64209 | Sterimol/B3: 4.15726 | |||
| Sterimol/B4: 5.31844 | Sterimol/L: 17.0373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.401 | Positive charged surface: 381.134 | Negative charged surface: 153.268 | Volume: 271.375 | |||
| Hydrophobic surface: 357.421 | Hydrophilic surface: 176.98 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.