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PUBCHEM-ZINC03091279

 MMsINC code: MMs02992158
Type: Neutral
Formula: C6H7ClN3+
SMILES:   ClC(C#N)C[n+]1cc[nH]c1
InChI:   InChI=1/C6H6ClN3/c7-6(3-8)4-10-2-1-9-5-10/h1-2,5-6H,4H2/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.596 g/mol  logS: -1.00137  SlogP: 1.11948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104852  Sterimol/B1: 2.93311  Sterimol/B2: 3.08527  Sterimol/B3: 3.26861
  Sterimol/B4: 4.26823  Sterimol/L: 11.0848 
 
 Surface and Volume Properties
  Accessible surface: 328.974  Positive charged surface: 223.456  Negative charged surface: 105.518  Volume: 141.75
  Hydrophobic surface: 98.4101  Hydrophilic surface: 230.5639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.