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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(N)Cc1nc[nH]c1)C(O)=O |
| InChI: | InChI=1/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.9641 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.333 g/mol | logS: -1.50424 | SlogP: -0.20286 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0880193 | Sterimol/B1: 2.40588 | Sterimol/B2: 4.40735 | Sterimol/B3: 5.10348 | |||
| Sterimol/B4: 7.56642 | Sterimol/L: 15.0787 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.367 | Positive charged surface: 370.948 | Negative charged surface: 191.418 | Volume: 291.25 | |||
| Hydrophobic surface: 287.738 | Hydrophilic surface: 274.629 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.