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PUBCHEM-ZINC04533929
MMsINC code: MMs03130835
Type:
Neutral
Formula:
C
1
8
H
1
9
N
5
O
6
SMILES:
O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1
InChI:
InChI=1/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)/t11-,13+,14+,18-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=134.453 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 401.379 g/mol
logS: -3.26217
SlogP: -0.2058
Reactive groups: 0
Topological Properties
Globularity: 0.0281119
Sterimol/B1: 1.97103
Sterimol/B2: 3.88343
Sterimol/B3: 3.89537
Sterimol/B4: 8.33568
Sterimol/L: 19.9052
Surface and Volume Properties
Accessible surface: 656.665
Positive charged surface: 488.444
Negative charged surface: 168.222
Volume: 348.125
Hydrophobic surface: 392.399
Hydrophilic surface: 264.266
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03130836
PUBCHEM-ZINC04533929