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PUBCHEM-ZINC06252752

 MMsINC code: MMs03640061
Type: Neutral
Formula: C14H9Cl2N3O
SMILES:   Clc1cc(N=Nc2c3c([nH]c2O)cccc3)ccc1Cl
InChI:   InChI=1/C14H9Cl2N3O/c15-10-6-5-8(7-11(10)16)18-19-13-9-3-1-2-4-12(9)17-14(13)20/h1-7,17,20H/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.152 g/mol  logS: -4.98547  SlogP: 5.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00167215  Sterimol/B1: 2.097  Sterimol/B2: 2.22105  Sterimol/B3: 3.31076
  Sterimol/B4: 6.69938  Sterimol/L: 16.1777 
 
 Surface and Volume Properties
  Accessible surface: 513.428  Positive charged surface: 208.434  Negative charged surface: 299.151  Volume: 254.375
  Hydrophobic surface: 446.006  Hydrophilic surface: 67.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.