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| SMILES: | O=C(N)C(NC(=O)C([NH3+])C)CCCNC(=[NH2+])N |
| InChI: | InChI=1/C9H20N6O2/c1-5(10)8(17)15-6(7(11)16)3-2-4-14-9(12)13/h5-6H,2-4,10H2,1H3,(H2,11,16)(H,15,17)(H4,12,13,14)/p+2/t5-,6-/m0/s1 |
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Potential Energy Epot(MMFF94)=-34.7218 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 246.315 g/mol | logS: -0.73554 | SlogP: -4.9695 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0977167 | Sterimol/B1: 2.2701 | Sterimol/B2: 3.17642 | Sterimol/B3: 4.65782 | |||
| Sterimol/B4: 6.84813 | Sterimol/L: 13.6559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 508.717 | Positive charged surface: 402.011 | Negative charged surface: 106.706 | Volume: 244 | |||
| Hydrophobic surface: 155.857 | Hydrophilic surface: 352.86 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 4 | |||
| 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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