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PUBCHEM-ZINC05421770
MMsINC code: MMs03264454
Type:
Neutral
Formula:
C
1
6
H
2
0
N
6
O
4
SMILES:
O1C(C(=O)N)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C#CCCCC
InChI:
InChI=1/C16H20N6O4/c1-2-3-4-5-6-8-20-13(17)9-15(21-8)22(7-19-9)16-11(24)10(23)12(26-16)14(18)25/h7,10-12,16,23-24H,2-4H2,1H3,(H2,18,25)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=76.2206 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 360.374 g/mol
logS: -4.04387
SlogP: -0.849792
Reactive groups: 0
Topological Properties
Globularity: 0.0331485
Sterimol/B1: 1.969
Sterimol/B2: 2.90393
Sterimol/B3: 3.43909
Sterimol/B4: 10.3659
Sterimol/L: 17.7185
Surface and Volume Properties
Accessible surface: 640.55
Positive charged surface: 453.11
Negative charged surface: 187.441
Volume: 327.875
Hydrophobic surface: 286.636
Hydrophilic surface: 353.914
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03264455
PUBCHEM-ZINC05421770