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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NN |
| InChI: | InChI=1/C11H16N6O3/c12-17-11(20)8(3-6-4-13-5-14-6)16-10(19)7-1-2-9(18)15-7/h4-5,7-8H,1-3,12H2,(H,13,14)(H,15,18)(H,16,19)(H,17,20)/p+1/t7-,8+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.2703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 281.296 g/mol | logS: -0.98882 | SlogP: -2.87543 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110097 | Sterimol/B1: 2.58402 | Sterimol/B2: 3.2992 | Sterimol/B3: 3.58572 | |||
| Sterimol/B4: 8.69832 | Sterimol/L: 12.9974 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.777 | Positive charged surface: 389.146 | Negative charged surface: 121.63 | Volume: 251.25 | |||
| Hydrophobic surface: 190.336 | Hydrophilic surface: 320.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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