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| SMILES: | O=C(NC(CC(=O)N)C(=O)N)C(N)CCCNC(N)=N |
| InChI: | InChI=1/C10H21N7O3/c11-5(2-1-3-16-10(14)15)9(20)17-6(8(13)19)4-7(12)18/h5-6H,1-4,11H2,(H2,12,18)(H2,13,19)(H,17,20)(H4,14,15,16)/t5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-3.16305 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 287.324 g/mol | logS: -0.61759 | SlogP: -3.57753 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963114 | Sterimol/B1: 3.53813 | Sterimol/B2: 4.03138 | Sterimol/B3: 4.14576 | |||
| Sterimol/B4: 5.74704 | Sterimol/L: 16.3291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 540.014 | Positive charged surface: 395.343 | Negative charged surface: 144.672 | Volume: 263.125 | |||
| Hydrophobic surface: 126.1 | Hydrophilic surface: 413.914 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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Ions/Tautomers related molecules
