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PUBCHEM-ZINC05336140

 MMsINC code: MMs03243496
Type: Neutral
Formula: C10H10Cl2N2O
SMILES:   ClC1(Cl)CC1(C(=O)Nc1ncccc1)C
InChI:   InChI=1/C10H10Cl2N2O/c1-9(6-10(9,11)12)8(15)14-7-4-2-3-5-13-7/h2-5H,6H2,1H3,(H,13,14,15)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.109 g/mol  logS: -2.53547  SlogP: 3.0239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685997  Sterimol/B1: 2.35417  Sterimol/B2: 2.56097  Sterimol/B3: 4.90167
  Sterimol/B4: 5.22542  Sterimol/L: 13.0261 
 
 Surface and Volume Properties
  Accessible surface: 433.794  Positive charged surface: 202.524  Negative charged surface: 231.27  Volume: 210
  Hydrophobic surface: 257.987  Hydrophilic surface: 175.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.