Type: Neutral
Formula: C10H12N4O5
SMILES: |
O1C(C(O)C(O)C1CO)c1[nH]c2c(n1)N=CNC2=O |
InChI: |
InChI=1/C10H12N4O5/c15-1-3-5(16)6(17)7(19-3)9-13-4-8(14-9)11-2-12-10(4)18/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6+,7+/m0/s1 |
MOE's Descriptors
Physical Properties | | | |
Molecular Weight: 268.229 g/mol | logS: -0.64537 | SlogP: -1.9376 | Reactive groups: 0 |
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Topological Properties | | | |
Globularity: 0.0941661 | Sterimol/B1: 2.21903 | Sterimol/B2: 3.52812 | Sterimol/B3: 4.78229 |
Sterimol/B4: 5.59222 | Sterimol/L: 13.4277 | | | |
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Surface and Volume Properties | | | |
Accessible surface: 454.743 | Positive charged surface: 327.554 | Negative charged surface: 127.189 | Volume: 216.625 |
Hydrophobic surface: 131.04 | Hydrophilic surface: 323.703 | | |
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Pharmacophoric Properties | | | |
Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 |
Chiral centers: 4 | | | |
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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. | | | |