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PUBCHEM-ZINC06907990
MMsINC code: MMs03898152
Type:
Neutral
Formula:
C
1
6
H
1
9
N
3
O
5
SMILES:
O=C1N(CC(=O)NC(C(CC)C)C(O)=O)C(=O)Nc2c1cccc2
InChI:
InChI=1/C16H19N3O5/c1-3-9(2)13(15(22)23)18-12(20)8-19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-7,9,13H,3,8H2,1-2H3,(H,17,24)(H,18,20)(H,22,23)/t9-,13-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=45.7218 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 333.344 g/mol
logS: -3.24629
SlogP: 1.2898
Reactive groups: 0
Topological Properties
Globularity: 0.0654675
Sterimol/B1: 2.85673
Sterimol/B2: 3.28075
Sterimol/B3: 4.12588
Sterimol/B4: 5.79347
Sterimol/L: 17.4503
Surface and Volume Properties
Accessible surface: 563.637
Positive charged surface: 347.69
Negative charged surface: 215.947
Volume: 299.75
Hydrophobic surface: 324.176
Hydrophilic surface: 239.461
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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
MMs03898153
PUBCHEM-ZINC06907990