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| SMILES: | O=C1N=C(NC(=N1)NCCc1[nH+]c[nH]c1)NCCc1[nH+]c[nH]c1 |
| InChI: | InChI=1/C13H17N9O/c23-13-21-11(16-3-1-9-5-14-7-18-9)20-12(22-13)17-4-2-10-6-15-8-19-10/h5-8H,1-4H2,(H,14,18)(H,15,19)(H3,16,17,20,21,22,23)/p+2 |
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Potential Energy Epot(MMFF94)=-38.6916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.357 g/mol | logS: -1.73875 | SlogP: -1.62946 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0295278 | Sterimol/B1: 2.58485 | Sterimol/B2: 3.17397 | Sterimol/B3: 4.71815 | |||
| Sterimol/B4: 5.33572 | Sterimol/L: 20.5017 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.422 | Positive charged surface: 533.573 | Negative charged surface: 73.8487 | Volume: 295.25 | |||
| Hydrophobic surface: 224.112 | Hydrophilic surface: 383.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 4 | |||
| Chiral centers: 0 | ||||||
| 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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