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| SMILES: | O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C17H17N5O5/c23-12(24)7-6-11(16(26)27)19-17-20-14-13(15(25)21-17)22(9-18-14)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,23,24)(H,26,27)(H2,19,20,21,25)/p-2/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=21.1216 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.337 g/mol | logS: -3.35925 | SlogP: -1.8331 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0699964 | Sterimol/B1: 3.13287 | Sterimol/B2: 4.4174 | Sterimol/B3: 4.54105 | |||
| Sterimol/B4: 5.48404 | Sterimol/L: 18.3973 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 604.431 | Positive charged surface: 319.242 | Negative charged surface: 285.189 | Volume: 318.375 | |||
| Hydrophobic surface: 297.458 | Hydrophilic surface: 306.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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