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| SMILES: | OC(=O)C(NC(=O)c1[nH]ncn1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C14H13N5O3/c20-13(12-16-7-17-19-12)18-11(14(21)22)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6-7,11,15H,5H2,(H,18,20)(H,21,22)(H,16,17,19)/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.6725 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.29 g/mol | logS: -2.07644 | SlogP: 0.71167 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162435 | Sterimol/B1: 2.63102 | Sterimol/B2: 4.62246 | Sterimol/B3: 5.16421 | |||
| Sterimol/B4: 6.19371 | Sterimol/L: 13.6797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 519.442 | Positive charged surface: 311.323 | Negative charged surface: 204.225 | Volume: 264.625 | |||
| Hydrophobic surface: 249.188 | Hydrophilic surface: 270.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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
