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| SMILES: | O=C(N)c1ccc(nc1)NC(=O)CCC(=O)Nc1ncc(cc1)C(=O)N |
| InChI: | InChI=1/C16H16N6O4/c17-15(25)9-1-3-11(19-7-9)21-13(23)5-6-14(24)22-12-4-2-10(8-20-12)16(18)26/h1-4,7-8H,5-6H2,(H2,17,25)(H2,18,26)(H,19,21,23)(H,20,22,24) |
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Potential Energy Epot(MMFF94)=56.8991 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.342 g/mol | logS: -1.95772 | SlogP: 0.0318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.00330879 | Sterimol/B1: 2.09872 | Sterimol/B2: 2.69353 | Sterimol/B3: 2.87189 | |||
| Sterimol/B4: 5.91699 | Sterimol/L: 21.6649 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.909 | Positive charged surface: 409.305 | Negative charged surface: 200.603 | Volume: 310.375 | |||
| Hydrophobic surface: 288.476 | Hydrophilic surface: 321.433 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.