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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.5142 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: 0.0840712 | Sterimol/B1: 3.26087 | Sterimol/B2: 3.7804 | Sterimol/B3: 4.24485 | |||
| Sterimol/B4: 5.54488 | Sterimol/L: 14.508 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 504.523 | Positive charged surface: 382.72 | Negative charged surface: 121.803 | Volume: 252.625 | |||
| Hydrophobic surface: 189.696 | Hydrophilic surface: 314.827 | |||||
| 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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