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| SMILES: | O=C1NC(=NC(C)=C1CCCN(Cc1cccnc1)C(=O)C)NC(=O)C |
| InChI: | InChI=1/C18H23N5O3/c1-12-16(17(26)22-18(20-12)21-13(2)24)7-5-9-23(14(3)25)11-15-6-4-8-19-10-15/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,20,21,22,24,26) |
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Potential Energy Epot(MMFF94)=35.2694 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.414 g/mol | logS: -1.88563 | SlogP: 1.3726 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0529691 | Sterimol/B1: 2.55823 | Sterimol/B2: 3.15987 | Sterimol/B3: 5.11074 | |||
| Sterimol/B4: 6.32827 | Sterimol/L: 19.6302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.138 | Positive charged surface: 424.888 | Negative charged surface: 197.25 | Volume: 342.625 | |||
| Hydrophobic surface: 438.345 | Hydrophilic surface: 183.793 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.