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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)C(=O)NN |
| InChI: | InChI=1/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 303.322 g/mol | logS: -2.45283 | SlogP: 0.50347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443842 | Sterimol/B1: 2.59828 | Sterimol/B2: 4.1184 | Sterimol/B3: 5.89445 | |||
| Sterimol/B4: 5.90163 | Sterimol/L: 15.1604 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 571.335 | Positive charged surface: 378.168 | Negative charged surface: 193.167 | Volume: 281.25 | |||
| Hydrophobic surface: 343.921 | Hydrophilic surface: 227.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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
