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| SMILES: | O=C(NCCC)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1 |
| InChI: | InChI=1/C17H20N8O/c1-2-7-20-16(26)10-3-5-11(6-4-10)21-8-12-9-22-15-13(23-12)14(18)24-17(19)25-15/h3-6,9,21H,2,7-8H2,1H3,(H,20,26)(H4,18,19,22,24,25) |
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Potential Energy Epot(MMFF94)=66.9548 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 352.402 g/mol | logS: -3.57115 | SlogP: 1.6025 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405833 | Sterimol/B1: 3.25628 | Sterimol/B2: 3.34276 | Sterimol/B3: 4.43886 | |||
| Sterimol/B4: 4.45916 | Sterimol/L: 22.1067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.212 | Positive charged surface: 462.205 | Negative charged surface: 189.007 | Volume: 330.625 | |||
| Hydrophobic surface: 339.141 | Hydrophilic surface: 312.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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.