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APOLLO-ZINC00161405

 MMsINC code: MMs00046205
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1ccc(cc1)Cn1ccnc1CO
InChI:   InChI=1/C11H11ClN2O/c12-10-3-1-9(2-4-10)7-14-6-5-13-11(14)8-15/h1-6,15H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -1.98814  SlogP: 2.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159871  Sterimol/B1: 2.98455  Sterimol/B2: 3.65621  Sterimol/B3: 3.87414
  Sterimol/B4: 5.25156  Sterimol/L: 11.9427 
 
 Surface and Volume Properties
  Accessible surface: 410.826  Positive charged surface: 241.145  Negative charged surface: 169.681  Volume: 205.625
  Hydrophobic surface: 316.728  Hydrophilic surface: 94.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.