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ASINEX-ZINC04384412

 MMsINC code: MMs00329117
Type: Neutral
Formula: C7H9ClN2
SMILES:   Clc1cc(ccc1)CNN
InChI:   InChI=1/C7H9ClN2/c8-7-3-1-2-6(4-7)5-10-9/h1-4,10H,5,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.616 g/mol  logS: -1.76402  SlogP: 1.5697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697722  Sterimol/B1: 2.42971  Sterimol/B2: 2.56549  Sterimol/B3: 2.79681
  Sterimol/B4: 5.92333  Sterimol/L: 10.9312 
 
 Surface and Volume Properties
  Accessible surface: 347.187  Positive charged surface: 186.864  Negative charged surface: 160.323  Volume: 149.125
  Hydrophobic surface: 243.045  Hydrophilic surface: 104.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00329118
ASINEX-ZINC04384412