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NCID-ZINC04877192
MMsINC code: MMs02411325
Type:
Neutral
Formula:
C
1
6
H
1
8
N
4
O
8
SMILES:
O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1
InChI:
InChI=1/C16H18N4O8/c1-7(21)26-10-4-25-16(13(28-9(3)23)12(10)27-8(2)22)20-6-19-11-14(20)17-5-18-15(11)24/h5-6,10,12-13,16H,4H2,1-3H3,(H,17,18,24)/t10-,12+,13+,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)=71.5505 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 394.34 g/mol
logS: -2.46894
SlogP: -0.2943
Reactive groups: 0
Topological Properties
Globularity: 0.187101
Sterimol/B1: 2.94288
Sterimol/B2: 4.58793
Sterimol/B3: 5.347
Sterimol/B4: 7.04854
Sterimol/L: 16.2133
Surface and Volume Properties
Accessible surface: 609.057
Positive charged surface: 396.551
Negative charged surface: 212.506
Volume: 332.5
Hydrophobic surface: 384.501
Hydrophilic surface: 224.556
Pharmacophoric Properties
Hydrogen bond donors: 1
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: 1
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.