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| SMILES: | OC(=O)CNC(=O)C(NC(=O)CN)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C15H18N4O4/c16-6-13(20)19-12(15(23)18-8-14(21)22)5-9-7-17-11-4-2-1-3-10(9)11/h1-4,7,12,17H,5-6,8,16H2,(H,18,23)(H,19,20)(H,21,22)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.7079 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.333 g/mol | logS: -1.74215 | SlogP: -0.64533 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439708 | Sterimol/B1: 2.52121 | Sterimol/B2: 3.61826 | Sterimol/B3: 5.55512 | |||
| Sterimol/B4: 5.8233 | Sterimol/L: 16.4954 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.437 | Positive charged surface: 346.659 | Negative charged surface: 188.731 | Volume: 286.25 | |||
| Hydrophobic surface: 262.194 | Hydrophilic surface: 276.243 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.