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PUBCHEM-ZINC03716023

 MMsINC code: MMs03055314
Type: Neutral
Formula: C12H14ClN3O
SMILES:   Clc1cc(-c2[nH]nc(N)c2)c(OCC)c(c1)C
InChI:   InChI=1/C12H14ClN3O/c1-3-17-12-7(2)4-8(13)5-9(12)10-6-11(14)16-15-10/h4-6H,3H2,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.717 g/mol  logS: -3.52059  SlogP: 3.01942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076194  Sterimol/B1: 2.10383  Sterimol/B2: 2.53257  Sterimol/B3: 3.53311
  Sterimol/B4: 10.0579  Sterimol/L: 12.7353 
 
 Surface and Volume Properties
  Accessible surface: 463.485  Positive charged surface: 267.59  Negative charged surface: 195.895  Volume: 233.5
  Hydrophobic surface: 309.23  Hydrophilic surface: 154.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.