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NCID-ZINC01603200

 MMsINC code: MMs02255937
Type: Neutral
Formula: C6H7ClN2
SMILES:   Clc1cc(C)c(nc1)N
InChI:   InChI=1/C6H7ClN2/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.589 g/mol  logS: -1.05364  SlogP: 1.62562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279966  Sterimol/B1: 2.10044  Sterimol/B2: 2.46354  Sterimol/B3: 2.51201
  Sterimol/B4: 5.121  Sterimol/L: 9.52067 
 
 Surface and Volume Properties
  Accessible surface: 309.054  Positive charged surface: 172.459  Negative charged surface: 136.596  Volume: 129.75
  Hydrophobic surface: 228.343  Hydrophilic surface: 80.711
 
 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


MMs02255938
NCID-ZINC01603200