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PUBCHEM-ZINC03715946

 MMsINC code: MMs03055252
Type: Neutral
Formula: C11H12ClN3O
SMILES:   Clc1cc(-c2[nH]nc(N)c2)c(OCC)cc1
InChI:   InChI=1/C11H12ClN3O/c1-2-16-10-4-3-7(12)5-8(10)9-6-11(13)15-14-9/h3-6H,2H2,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.69 g/mol  logS: -3.36012  SlogP: 2.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468413  Sterimol/B1: 1.969  Sterimol/B2: 2.38805  Sterimol/B3: 3.15169
  Sterimol/B4: 9.8149  Sterimol/L: 11.8491 
 
 Surface and Volume Properties
  Accessible surface: 452.453  Positive charged surface: 260.305  Negative charged surface: 192.148  Volume: 218.5
  Hydrophobic surface: 294.363  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.