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| SMILES: | O=C1NC(=O)c2c1c(NC(=O)C1CC(C(=O)Nc3c4c(ccc3)C(=O)NC4=O)=C(N= C1C)C)ccc2 |
| InChI: | InChI=1/C25H19N5O6/c1-10-14(22(33)27-16-7-3-5-12-18(16)24(35)29-20(12)31)9-15(11(2)26-10)23(34)28-17-8-4-6-13-19(17)25(36)30-21(13)32/h3-8,14H,9H2,1-2H3,(H,27,33)(H,28,34)(H,29,31,35)(H,30,32,36)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.84 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.456 g/mol | logS: -5.70412 | SlogP: 1.7858 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15589 | Sterimol/B1: 2.52226 | Sterimol/B2: 4.19251 | Sterimol/B3: 5.25295 | |||
| Sterimol/B4: 9.28321 | Sterimol/L: 18.2209 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.432 | Positive charged surface: 415.999 | Negative charged surface: 301.433 | Volume: 416.375 | |||
| Hydrophobic surface: 413.807 | Hydrophilic surface: 303.625 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
