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OAKWOOD-ZINC01049758

 MMsINC code: MMs02543106
Type: Neutral
Formula: C3H3ClN2
SMILES:   Clc1cn[nH]c1
InChI:   InChI=1/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.524 g/mol  logS: -0.55521  SlogP: 1.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.42175e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09932  Sterimol/B3: 2.85876
  Sterimol/B4: 4.15889  Sterimol/L: 7.65229 
 
 Surface and Volume Properties
  Accessible surface: 240.731  Positive charged surface: 114.313  Negative charged surface: 126.418  Volume: 85.375
  Hydrophobic surface: 148.925  Hydrophilic surface: 91.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.