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| SMILES: | O=C(Nc1nnn[n-]1)C([NH3+])CCCCNC([NH3+])C |
| InChI: | InChI=1/C9H20N8O/c1-6(10)12-5-3-2-4-7(11)8(18)13-9-14-16-17-15-9/h6-7,12H,2-5,10-11H2,1H3,(H2,13,14,15,16,17,18)/p+1/t6-,7-/m1/s1 |
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Potential Energy Epot(MMFF94)=-33.2757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 257.322 g/mol | logS: -0.07781 | SlogP: -3.2744 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0479084 | Sterimol/B1: 2.26879 | Sterimol/B2: 4.2563 | Sterimol/B3: 4.87891 | |||
| Sterimol/B4: 5.04177 | Sterimol/L: 17.3992 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.57 | Positive charged surface: 362.566 | Negative charged surface: 171.005 | Volume: 248.25 | |||
| Hydrophobic surface: 198.059 | Hydrophilic surface: 335.511 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| 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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