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NCID-ZINC01730530

 MMsINC code: MMs02353417
Type: Tautomer
Formula: C4H6ClN2+
SMILES:   ClCc1[nH+]c[nH]c1
InChI:   InChI=1/C4H5ClN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.559 g/mol  logS: -0.85647  SlogP: 0.834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650255  Sterimol/B1: 2.55772  Sterimol/B2: 2.6035  Sterimol/B3: 3.17051
  Sterimol/B4: 4.43052  Sterimol/L: 8.56681 
 
 Surface and Volume Properties
  Accessible surface: 276.873  Positive charged surface: 203.803  Negative charged surface: 73.0704  Volume: 106.5
  Hydrophobic surface: 87.3384  Hydrophilic surface: 189.5346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02353416
NCID-ZINC01730530