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CHEMBLOCK-ZINC06668672

 MMsINC code: MMs00582925
Type: Neutral
Formula: C12H12ClN3O2
SMILES:   Clc1cc(NC(=O)c2c(noc2N)C)ccc1C
InChI:   InChI=1/C12H12ClN3O2/c1-6-3-4-8(5-9(6)13)15-12(17)10-7(2)16-18-11(10)14/h3-5H,14H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.7 g/mol  logS: -3.24151  SlogP: 2.77934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677063  Sterimol/B1: 3.39206  Sterimol/B2: 3.46987  Sterimol/B3: 4.2848
  Sterimol/B4: 4.61155  Sterimol/L: 13.9485 
 
 Surface and Volume Properties
  Accessible surface: 478.16  Positive charged surface: 247.019  Negative charged surface: 231.141  Volume: 234.125
  Hydrophobic surface: 341.742  Hydrophilic surface: 136.418
 
 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.