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KEYORGANICS-ZINC03029439

 MMsINC code: MMs02111379
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1ccc(NC(=O)c2n3c(nc2C)C(=CC=C3)C)cc1
InChI:   InChI=1/C16H14ClN3O/c1-10-4-3-9-20-14(11(2)18-15(10)20)16(21)19-13-7-5-12(17)6-8-13/h3-9H,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -3.80326  SlogP: 3.98482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593936  Sterimol/B1: 3.26929  Sterimol/B2: 3.71918  Sterimol/B3: 5.20344
  Sterimol/B4: 5.24225  Sterimol/L: 16.8728 
 
 Surface and Volume Properties
  Accessible surface: 532.012  Positive charged surface: 267.245  Negative charged surface: 264.767  Volume: 278.25
  Hydrophobic surface: 482.563  Hydrophilic surface: 49.449
 
 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.