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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NCC(=O)N |
| InChI: | InChI=1/C13H18N6O4/c14-10(20)5-16-12(22)9(3-7-4-15-6-17-7)19-13(23)8-1-2-11(21)18-8/h4,6,8-9H,1-3,5H2,(H2,14,20)(H,15,17)(H,16,22)(H,18,21)(H,19,23)/p+1/t8-,9-/m0/s1 |
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Potential Energy Epot(MMFF94)=39.6162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.333 g/mol | logS: -1.18146 | SlogP: -3.26383 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0680974 | Sterimol/B1: 2.45513 | Sterimol/B2: 3.048 | Sterimol/B3: 4.31697 | |||
| Sterimol/B4: 8.19644 | Sterimol/L: 16.6136 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.781 | Positive charged surface: 436.954 | Negative charged surface: 135.827 | Volume: 290.25 | |||
| Hydrophobic surface: 227.031 | Hydrophilic surface: 345.75 | |||||
| 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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