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CHEMBLOCK-ZINC01235141

 MMsINC code: MMs00517882
Type: Neutral
Formula: C12H11Cl2N3O2
SMILES:   Clc1cc(NC(=O)c2c(noc2N)CC)cc(Cl)c1
InChI:   InChI=1/C12H11Cl2N3O2/c1-2-9-10(11(15)19-17-9)12(18)16-8-4-6(13)3-7(14)5-8/h3-5H,2,15H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.145 g/mol  logS: -4.0171  SlogP: 3.37827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133874  Sterimol/B1: 2.56377  Sterimol/B2: 2.84403  Sterimol/B3: 5.47742
  Sterimol/B4: 7.53461  Sterimol/L: 13.2341 
 
 Surface and Volume Properties
  Accessible surface: 501.126  Positive charged surface: 226.766  Negative charged surface: 274.36  Volume: 248.875
  Hydrophobic surface: 345.598  Hydrophilic surface: 155.528
 
 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.