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| SMILES: | Clc1nc2n(cnc2c(NC2CCC2)c1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C15H18ClN4O4/c16-10-4-8(18-7-2-1-3-7)11-14(19-10)20(6-17-11)15-13(23)12(22)9(5-21)24-15/h4,6-7,9,12-13,15,21-22H,1-3,5H2,(H,18,19)/q-1/t9-,12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.5588 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.786 g/mol | logS: -2.90978 | SlogP: 1.1943 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.052869 | Sterimol/B1: 3.00996 | Sterimol/B2: 4.23477 | Sterimol/B3: 4.38367 | |||
| Sterimol/B4: 6.31568 | Sterimol/L: 15.7994 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 574.917 | Positive charged surface: 216.03 | Negative charged surface: 192.99 | Volume: 304.375 | |||
| Hydrophobic surface: 399.891 | Hydrophilic surface: 175.026 | |||||
| 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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