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ENAMINE-ZINC04317656

 MMsINC code: MMs01538281
Type: Neutral
Formula: C13H11Cl2N5
SMILES:   Clc1cc(Cl)ccc1CCNc1ncnc2[nH]ncc12
InChI:   InChI=1/C13H11Cl2N5/c14-9-2-1-8(11(15)5-9)3-4-16-12-10-6-19-20-13(10)18-7-17-12/h1-2,5-7H,3-4H2,(H2,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.172 g/mol  logS: -4.74063  SlogP: 3.31427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660167  Sterimol/B1: 2.40361  Sterimol/B2: 3.82299  Sterimol/B3: 5.01094
  Sterimol/B4: 5.86928  Sterimol/L: 16.8005 
 
 Surface and Volume Properties
  Accessible surface: 513.887  Positive charged surface: 280.347  Negative charged surface: 227.986  Volume: 260.75
  Hydrophobic surface: 371.042  Hydrophilic surface: 142.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.