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| SMILES: | Clc1nc2n(cnc2c(NC2CCCC2)c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C16H20ClN4O4/c17-11-5-9(19-8-3-1-2-4-8)12-15(20-11)21(7-18-12)16-14(24)13(23)10(6-22)25-16/h5,7-8,10,13-14,16,22-23H,1-4,6H2,(H,19,20)/q-1/t10-,13+,14+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=68.6631 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.813 g/mol | logS: -3.11155 | SlogP: 1.5844 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0662641 | Sterimol/B1: 3.19871 | Sterimol/B2: 4.24689 | Sterimol/B3: 4.26483 | |||
| Sterimol/B4: 6.17046 | Sterimol/L: 16.4981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.608 | Positive charged surface: 378.414 | Negative charged surface: 220.194 | Volume: 318.75 | |||
| Hydrophobic surface: 437.483 | Hydrophilic surface: 161.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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