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PUBCHEM-ZINC04824519
MMsINC code: MMs03175786
Type:
Neutral
Formula:
C
2
1
H
2
5
N
7
O
6
SMILES:
O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:
InChI=1/C21H25N7O6/c1-11(26-21(32)33-8-12-5-3-2-4-6-12)19(31)27-14-13(7-29)34-20(16(14)30)28-10-25-15-17(22)23-9-24-18(15)28/h2-6,9-11,13-14,16,20,29-30H,7-8H2,1H3,(H,26,32)(H,27,31)(H2,22,23,24)/t11-,13-,14-,16+,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=96.5922 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 471.474 g/mol
logS: -3.68229
SlogP: -0.1793
Reactive groups: 0
Topological Properties
Globularity: 0.0261878
Sterimol/B1: 2.15321
Sterimol/B2: 3.27124
Sterimol/B3: 3.63061
Sterimol/B4: 8.51432
Sterimol/L: 24.2929
Surface and Volume Properties
Accessible surface: 771.159
Positive charged surface: 532.555
Negative charged surface: 238.604
Volume: 418.125
Hydrophobic surface: 414.389
Hydrophilic surface: 356.77
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 5
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs03175787
PUBCHEM-ZINC04824519