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NCID-ZINC05538940
MMsINC code: MMs02471053
Type:
Neutral
Formula:
C
1
4
H
2
0
N
6
O
5
SMILES:
O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(=O)NCC
InChI:
InChI=1/C14H20N6O5/c1-2-16-8(22)3-7-19-9-12(15)17-5-18-13(9)20(7)14-11(24)10(23)6(4-21)25-14/h5-6,10-11,14,21,23-24H,2-4H2,1H3,(H,16,22)(H2,15,17,18)/t6-,10+,11+,14+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=102.887 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 352.351 g/mol
logS: -1.32931
SlogP: -2.20593
Reactive groups: 0
Topological Properties
Globularity: 0.171609
Sterimol/B1: 4.07859
Sterimol/B2: 4.60341
Sterimol/B3: 5.18926
Sterimol/B4: 7.34045
Sterimol/L: 14.3974
Surface and Volume Properties
Accessible surface: 580.649
Positive charged surface: 449.86
Negative charged surface: 130.789
Volume: 307.25
Hydrophobic surface: 240.606
Hydrophilic surface: 340.043
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
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
MMs02471054
NCID-ZINC05538940