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CHEMDIV-ZINC00051831

 MMsINC code: MMs00830015
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1nc(nc(Oc2ccc(cc2C)C)c1)N
InChI:   InChI=1/C12H12ClN3O/c1-7-3-4-9(8(2)5-7)17-11-6-10(13)15-12(14)16-11/h3-6H,1-2H3,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.04357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -4.38427  SlogP: 3.12134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189457  Sterimol/B1: 3.70974  Sterimol/B2: 3.74556  Sterimol/B3: 4.15629
  Sterimol/B4: 4.73415  Sterimol/L: 14.4822 
 
 Surface and Volume Properties
  Accessible surface: 471.069  Positive charged surface: 255.113  Negative charged surface: 215.956  Volume: 229.75
  Hydrophobic surface: 366.251  Hydrophilic surface: 104.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.