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CHEMBRIDGE-ZINC00433334

 MMsINC code: MMs00613435
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1ccccc1OCCn1ccnc1
InChI:   InChI=1/C11H11ClN2O/c12-10-3-1-2-4-11(10)15-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -2.46212  SlogP: 2.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602954  Sterimol/B1: 2.56102  Sterimol/B2: 3.56906  Sterimol/B3: 3.63419
  Sterimol/B4: 6.53499  Sterimol/L: 13.6463 
 
 Surface and Volume Properties
  Accessible surface: 441.213  Positive charged surface: 266.356  Negative charged surface: 174.856  Volume: 208.625
  Hydrophobic surface: 402.707  Hydrophilic surface: 38.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.