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PUBCHEM-ZINC05117201

 MMsINC code: MMs03204789
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1ccc(cc1)C(O)Cn1ccnc1
InChI:   InChI=1/C11H11ClN2O/c12-10-3-1-9(2-4-10)11(15)7-14-6-5-13-8-14/h1-6,8,11,15H,7H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -2.18276  SlogP: 2.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452479  Sterimol/B1: 2.51043  Sterimol/B2: 2.8509  Sterimol/B3: 3.15859
  Sterimol/B4: 4.92247  Sterimol/L: 14.5197 
 
 Surface and Volume Properties
  Accessible surface: 420.281  Positive charged surface: 235.636  Negative charged surface: 184.645  Volume: 207.125
  Hydrophobic surface: 350.856  Hydrophilic surface: 69.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.