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| SMILES: | O(Cc1ccccc1)c1nc(N)c(cn1)C(=O)NC(C(O)C)C(=O)[O-] |
| InChI: | InChI=1/C16H18N4O5/c1-9(21)12(15(23)24)19-14(22)11-7-18-16(20-13(11)17)25-8-10-5-3-2-4-6-10/h2-7,9,12,21H,8H2,1H3,(H,19,22)(H,23,24)(H2,17,18,20)/p-1/t9-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=37.1261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.335 g/mol | logS: -3.26699 | SlogP: -0.8667 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0336711 | Sterimol/B1: 2.5406 | Sterimol/B2: 3.87503 | Sterimol/B3: 5.36092 | |||
| Sterimol/B4: 5.74821 | Sterimol/L: 19.1 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.438 | Positive charged surface: 356.013 | Negative charged surface: 245.425 | Volume: 308.125 | |||
| Hydrophobic surface: 334.716 | Hydrophilic surface: 266.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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