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CHEMBLOCK-ZINC00091980

 MMsINC code: MMs00496393
Type: Neutral
Formula: C9H9ClN2O
SMILES:   ClCC(O)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C9H9ClN2O/c10-5-8(13)9-11-6-3-1-2-4-7(6)12-9/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.637 g/mol  logS: -2.1727  SlogP: 1.9306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386629  Sterimol/B1: 2.81667  Sterimol/B2: 3.19463  Sterimol/B3: 3.3277
  Sterimol/B4: 4.56461  Sterimol/L: 12.894 
 
 Surface and Volume Properties
  Accessible surface: 389.037  Positive charged surface: 200.343  Negative charged surface: 188.694  Volume: 174.625
  Hydrophobic surface: 239.684  Hydrophilic surface: 149.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.