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PUBCHEM-ZINC03715964

 MMsINC code: MMs03055265
Type: Neutral
Formula: C12H14ClN3O
SMILES:   Clc1cc(-c2[nH]nc(N)c2)c(OCC)cc1C
InChI:   InChI=1/C12H14ClN3O/c1-3-17-11-4-7(2)9(13)5-8(11)10-6-12(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)=33.1814 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: 0.044151  Sterimol/B1: 2.21562  Sterimol/B2: 2.36645  Sterimol/B3: 3.14791
  Sterimol/B4: 10.0617  Sterimol/L: 13.1633 
 
 Surface and Volume Properties
  Accessible surface: 475.733  Positive charged surface: 287.17  Negative charged surface: 188.564  Volume: 233.875
  Hydrophobic surface: 317.643  Hydrophilic surface: 158.09
 
 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.