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PUBCHEM-ZINC06091778

 MMsINC code: MMs03537828
Type: Neutral
Formula: C9H9Cl2N
SMILES:   Clc1c2c(CCNC2)ccc1Cl
InChI:   InChI=1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.084 g/mol  logS: -2.77783  SlogP: 2.90547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831291  Sterimol/B1: 2.55062  Sterimol/B2: 2.6797  Sterimol/B3: 2.93946
  Sterimol/B4: 6.47954  Sterimol/L: 11.1577 
 
 Surface and Volume Properties
  Accessible surface: 360.995  Positive charged surface: 188.785  Negative charged surface: 172.21  Volume: 175.625
  Hydrophobic surface: 324.361  Hydrophilic surface: 36.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03537829
PUBCHEM-ZINC06091778