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| SMILES: | O=C1NC(C1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)N |
| InChI: | InChI=1/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/p+1/t9-,10-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.7192 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.371 g/mol | logS: -1.42608 | SlogP: -2.77913 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154638 | Sterimol/B1: 2.94581 | Sterimol/B2: 2.97966 | Sterimol/B3: 5.70855 | |||
| Sterimol/B4: 6.66188 | Sterimol/L: 15.2094 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.687 | Positive charged surface: 401.127 | Negative charged surface: 126.706 | Volume: 318.25 | |||
| Hydrophobic surface: 264.471 | Hydrophilic surface: 319.216 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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