Type: Neutral
Formula: C16H18N4O5
SMILES: |
O1C(CO)C(O)CC1N1C=NC(=NC1=O)NC(=O)c1ccc(cc1)C |
InChI: |
InChI=1/C16H18N4O5/c1-9-2-4-10(5-3-9)14(23)18-15-17-8-20(16(24)19-15)13-6-11(22)12(7-21)25-13/h2-5,8,11-13,21-22H,6-7H2,1H3,(H,18,19,23,24)/t11-,12-,13+/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 346.343 g/mol | logS: -3.16161 | SlogP: 0.01292 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0245855 | Sterimol/B1: 3.11576 | Sterimol/B2: 3.72965 | Sterimol/B3: 4.13082 |
Sterimol/B4: 5.25405 | Sterimol/L: 18.2777 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 583.75 | Positive charged surface: 382.694 | Negative charged surface: 201.056 | Volume: 304.625 |
Hydrophobic surface: 339.795 | Hydrophilic surface: 243.955 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 3 | | | |
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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: no related molecules available. | | | |