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PUBCHEM-ZINC05828856

 MMsINC code: MMs03404234
Type: Neutral
Formula: C14H19ClN5O2+
SMILES:   Cl\C(=C/CN1C2=C(NC1=[N+]1CCCC1)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C14H18ClN5O2/c1-9(15)5-8-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-6-3-4-7-19/h5H,3-4,6-8H2,1-2H3,(H,17,21,22)/p+1/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.792 g/mol  logS: -2.64479  SlogP: 0.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792665  Sterimol/B1: 2.55469  Sterimol/B2: 2.64633  Sterimol/B3: 4.71635
  Sterimol/B4: 9.5562  Sterimol/L: 13.3422 
 
 Surface and Volume Properties
  Accessible surface: 528.726  Positive charged surface: 362.959  Negative charged surface: 165.767  Volume: 288.125
  Hydrophobic surface: 382.624  Hydrophilic surface: 146.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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: no related molecules available.