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| SMILES: | O=C1NC(=O)NC=C1C(=O)NC(C(=O)NC1CCCC1)CO |
| InChI: | InChI=1/C13H18N4O5/c18-6-9(12(21)15-7-3-1-2-4-7)16-10(19)8-5-14-13(22)17-11(8)20/h5,7,9,18H,1-4,6H2,(H,15,21)(H,16,19)(H2,14,17,20,22)/t9-/m1/s1 |
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Potential Energy Epot(MMFF94)=14.9166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.31 g/mol | logS: -1.52116 | SlogP: -1.7544 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0687653 | Sterimol/B1: 3.08628 | Sterimol/B2: 3.27492 | Sterimol/B3: 4.673 | |||
| Sterimol/B4: 4.94777 | Sterimol/L: 16.8668 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 532.321 | Positive charged surface: 360.255 | Negative charged surface: 172.066 | Volume: 270.125 | |||
| Hydrophobic surface: 277.069 | Hydrophilic surface: 255.252 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.