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| SMILES: | O=C(N)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H25N7O2/c18-12(5-3-7-22-17(20)21)16(26)24-14(15(19)25)8-10-9-23-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,23H,3,5,7-8,18H2,(H2,19,25)(H,24,26)(H4,20,21,22)/p+2/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=-16.9208 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.45 g/mol | logS: -2.5276 | SlogP: -3.26543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0913499 | Sterimol/B1: 2.25236 | Sterimol/B2: 3.51677 | Sterimol/B3: 5.76846 | |||
| Sterimol/B4: 9.01547 | Sterimol/L: 16.4413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.253 | Positive charged surface: 470.269 | Negative charged surface: 157.474 | Volume: 353.125 | |||
| Hydrophobic surface: 277.633 | Hydrophilic surface: 353.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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