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ENAMINE-ZINC00039701

 MMsINC code: MMs01222290
Type: Neutral
Formula: C8H10ClN3O
SMILES:   ClCC(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C8H10ClN3O/c1-5-3-6(2)11-8(10-5)12-7(13)4-9/h3H,4H2,1-2H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.641 g/mol  logS: -2.48363  SlogP: 1.27074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0275412  Sterimol/B1: 2.01052  Sterimol/B2: 2.51202  Sterimol/B3: 2.51285
  Sterimol/B4: 7.16147  Sterimol/L: 12.5926 
 
 Surface and Volume Properties
  Accessible surface: 406.264  Positive charged surface: 240.997  Negative charged surface: 165.267  Volume: 180.875
  Hydrophobic surface: 258.271  Hydrophilic surface: 147.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.