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NCID-ZINC01763930
MMsINC code: MMs02368743
Type:
Neutral
Formula:
C
1
8
H
1
9
N
9
O
5
SMILES:
OC(=O)C(NC(=O)c1ncc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CCC(O)=O
InChI:
InChI=1/C18H19N9O5/c19-14-13-15(27-18(20)26-14)23-7-9(24-13)6-21-8-1-2-10(22-5-8)16(30)25-11(17(31)32)3-4-12(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,25,30)(H,28,29)(H,31,32)(H4,19,20,23,26,27)/t11-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=92.0463 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 441.408 g/mol
logS: -2.01232
SlogP: -0.0945
Reactive groups: 0
Topological Properties
Globularity: 0.0368852
Sterimol/B1: 2.48012
Sterimol/B2: 2.69968
Sterimol/B3: 5.26594
Sterimol/B4: 8.05811
Sterimol/L: 21.4945
Surface and Volume Properties
Accessible surface: 718.439
Positive charged surface: 488.698
Negative charged surface: 229.741
Volume: 374.375
Hydrophobic surface: 243.159
Hydrophilic surface: 475.28
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 10
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs02368744
NCID-ZINC01763930