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| SMILES: | O=C(NC(C(=O)[O-])C1[NH+]2C(C2)C(NC(=[NH2+])N)C1)C([NH3+])C(C )C |
| InChI: | InChI=1/C13H24N6O3/c1-5(2)9(14)11(20)18-10(12(21)22)7-3-6(17-13(15)16)8-4-19(7)8/h5-10H,3-4,14H2,1-2H3,(H,18,20)(H,21,22)(H4,15,16,17)/p+2/t6-,7-,8+,9+,10+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=-17.0337 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.39 g/mol | logS: -1.08622 | SlogP: -7.441 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.100081 | Sterimol/B1: 3.22545 | Sterimol/B2: 3.86737 | Sterimol/B3: 4.99183 | |||
| Sterimol/B4: 5.22773 | Sterimol/L: 15.5299 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 566.33 | Positive charged surface: 439.918 | Negative charged surface: 126.411 | Volume: 302.625 | |||
| Hydrophobic surface: 243.003 | Hydrophilic surface: 323.327 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 5 | |||
| Chiral centers: 5 | ||||||
| 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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