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| SMILES: | O1C(C[NH2+]Cc2ccccc2)C(O)C([O-])C1n1cnc(C(=O)N)c1N |
| InChI: | InChI=1/C16H20N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22H,6-7,17H2,(H2,18,24)/q-1/p+1/t10-,12-,13-,16-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.3665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.375 g/mol | logS: -1.66939 | SlogP: -1.2529 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513682 | Sterimol/B1: 2.22729 | Sterimol/B2: 3.18527 | Sterimol/B3: 4.43145 | |||
| Sterimol/B4: 8.10296 | Sterimol/L: 17.1915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.267 | Positive charged surface: 396.509 | Negative charged surface: 203.758 | Volume: 316.5 | |||
| Hydrophobic surface: 354.094 | Hydrophilic surface: 246.173 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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