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| SMILES: | O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)C1N=C(N)CC1 |
| InChI: | InChI=1/C14H21N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h6-7,9H,2-5H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/p+1/t9-/m0/s1 |
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Potential Energy Epot(MMFF94)=-19.157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.377 g/mol | logS: -1.16596 | SlogP: -1.9214 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.032025 | Sterimol/B1: 2.63179 | Sterimol/B2: 3.87118 | Sterimol/B3: 3.89161 | |||
| Sterimol/B4: 5.9601 | Sterimol/L: 18.0445 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.158 | Positive charged surface: 460.904 | Negative charged surface: 127.254 | Volume: 302.125 | |||
| Hydrophobic surface: 307.415 | Hydrophilic surface: 280.743 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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