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| SMILES: | O=C1NC2NC(=O)NC2N1C(CC)C(=O)[O-] |
| InChI: | InChI=1/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/p-1/t3-,4-,5-/m0/s1 |
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Potential Energy Epot(MMFF94)=21.3665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 227.2 g/mol | logS: -0.35654 | SlogP: -2.4949 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.283653 | Sterimol/B1: 2.35178 | Sterimol/B2: 2.52053 | Sterimol/B3: 5.16991 | |||
| Sterimol/B4: 5.50008 | Sterimol/L: 10.609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 394.408 | Positive charged surface: 234.791 | Negative charged surface: 159.617 | Volume: 189 | |||
| Hydrophobic surface: 109.346 | Hydrophilic surface: 285.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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