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| SMILES: | OC(=O)C(NC(=O)C(N)CCCNC(N)=N)C(CC)C |
| InChI: | InChI=1/C12H25N5O3/c1-3-7(2)9(11(19)20)17-10(18)8(13)5-4-6-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t7-,8-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=8.94231 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.364 g/mol | logS: -1.42036 | SlogP: -0.80753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.059417 | Sterimol/B1: 3.28577 | Sterimol/B2: 3.40202 | Sterimol/B3: 4.46384 | |||
| Sterimol/B4: 6.20322 | Sterimol/L: 16.2528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 560.867 | Positive charged surface: 398.222 | Negative charged surface: 162.645 | Volume: 281.25 | |||
| Hydrophobic surface: 215.787 | Hydrophilic surface: 345.08 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
