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| SMILES: | Oc1ccc(cc1)CC1NC(=O)C(NC1=O)CCCNC(N)=N |
| InChI: | InChI=1/C15H21N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,11-12,21H,1-2,7-8H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.8095 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.365 g/mol | logS: -2.27602 | SlogP: -0.81886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860957 | Sterimol/B1: 3.18009 | Sterimol/B2: 3.33528 | Sterimol/B3: 5.25963 | |||
| Sterimol/B4: 6.03036 | Sterimol/L: 17.5091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 565.946 | Positive charged surface: 367.973 | Negative charged surface: 197.973 | Volume: 296.375 | |||
| Hydrophobic surface: 253.754 | Hydrophilic surface: 312.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
