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| SMILES: | O=C1NC(CN1)C(=O)NC(C(=O)Nc1[nH]c2c(n1)cccc2)CO |
| InChI: | InChI=1/C14H16N6O4/c21-6-10(16-11(22)9-5-15-14(24)19-9)12(23)20-13-17-7-3-1-2-4-8(7)18-13/h1-4,9-10,21H,5-6H2,(H,16,22)(H2,15,19,24)(H2,17,18,20,23)/t9-,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.6942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.32 g/mol | logS: -2.74107 | SlogP: -1.3401 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0358185 | Sterimol/B1: 2.49488 | Sterimol/B2: 3.06014 | Sterimol/B3: 3.2903 | |||
| Sterimol/B4: 6.43059 | Sterimol/L: 18.8171 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.04 | Positive charged surface: 379.263 | Negative charged surface: 200.778 | Volume: 285.875 | |||
| Hydrophobic surface: 289.259 | Hydrophilic surface: 290.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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: no related molecules available.