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| SMILES: | O1Cc2c(nc(nc2)NC(CC(=O)N)C(=O)[O-])-c2c1cccc2 |
| InChI: | InChI=1/C15H14N4O4/c16-12(20)5-10(14(21)22)18-15-17-6-8-7-23-11-4-2-1-3-9(11)13(8)19-15/h1-4,6,10H,5,7H2,(H2,16,20)(H,21,22)(H,17,18,19)/p-1/t10-/m1/s1 |
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Potential Energy Epot(MMFF94)=33.4046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.293 g/mol | logS: -3.67067 | SlogP: -0.2918 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0958122 | Sterimol/B1: 2.55478 | Sterimol/B2: 3.73959 | Sterimol/B3: 4.23615 | |||
| Sterimol/B4: 7.08154 | Sterimol/L: 14.6333 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.177 | Positive charged surface: 306.458 | Negative charged surface: 212.67 | Volume: 271.625 | |||
| Hydrophobic surface: 292.407 | Hydrophilic surface: 231.77 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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