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| SMILES: | O(C(=O)C(NC(=O)C([NH3+])Cc1nc[nH]c1)Cc1[nH+]c[nH]c1)C |
| InChI: | InChI=1/C13H18N6O3/c1-22-13(21)11(3-9-5-16-7-18-9)19-12(20)10(14)2-8-4-15-6-17-8/h4-7,10-11H,2-3,14H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p+2/t10-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=32.8824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 308.342 g/mol | logS: -0.98688 | SlogP: -2.39466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107067 | Sterimol/B1: 1.969 | Sterimol/B2: 3.2011 | Sterimol/B3: 4.66366 | |||
| Sterimol/B4: 9.27982 | Sterimol/L: 15.8937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 578.112 | Positive charged surface: 495.183 | Negative charged surface: 82.9291 | Volume: 286.75 | |||
| Hydrophobic surface: 297.648 | Hydrophilic surface: 280.464 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 3 | |||
| Chiral centers: 2 | ||||||
| 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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