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| SMILES: | OCCN(Cc1cc(Nc2ncnc3[nH]cnc23)ccc1C)CCO |
| InChI: | InChI=1/C17H22N6O2/c1-12-2-3-14(8-13(12)9-23(4-6-24)5-7-25)22-17-15-16(19-10-18-15)20-11-21-17/h2-3,8,10-11,24-25H,4-7,9H2,1H3,(H2,18,19,20,21,22) |
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Potential Energy Epot(MMFF94)=123.936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.403 g/mol | logS: -3.34381 | SlogP: 1.45792 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0839483 | Sterimol/B1: 2.35319 | Sterimol/B2: 2.57269 | Sterimol/B3: 4.55626 | |||
| Sterimol/B4: 7.63189 | Sterimol/L: 16.8003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 591.326 | Positive charged surface: 482.858 | Negative charged surface: 108.468 | Volume: 322.75 | |||
| Hydrophobic surface: 380.84 | Hydrophilic surface: 210.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 7 | 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
