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PUBCHEM-ZINC01292934
MMsINC code: MMs02795842
Type:
Ionized
Formula:
C
1
6
H
1
8
N
3
O
2
-
SMILES:
O=C([O-])c1c2c(ncnc2NC2CCCCC2C)ccc1
InChI:
InChI=1/C16H19N3O2/c1-10-5-2-3-7-12(10)19-15-14-11(16(20)21)6-4-8-13(14)17-9-18-15/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,12-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=26.1901 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 284.339 g/mol
logS: -4.1449
SlogP: 1.9839
Reactive groups: 0
Topological Properties
Globularity: 0.102768
Sterimol/B1: 2.37547
Sterimol/B2: 3.47478
Sterimol/B3: 5.11644
Sterimol/B4: 6.97938
Sterimol/L: 14.536
Surface and Volume Properties
Accessible surface: 497.201
Positive charged surface: 326.169
Negative charged surface: 165.171
Volume: 273.875
Hydrophobic surface: 358.837
Hydrophilic surface: 138.364
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 2
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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Parent related molecule:
MMs02795841
PUBCHEM-ZINC01292934