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ASINEX-ZINC00783309

 MMsINC code: MMs00162308
Type: Neutral
Formula: C10H13ClN2
SMILES:   Clc1cc(N)ccc1N1CCCC1
InChI:   InChI=1/C10H13ClN2/c11-9-7-8(12)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.681 g/mol  logS: -2.31984  SlogP: 2.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111741  Sterimol/B1: 2.5188  Sterimol/B2: 3.26558  Sterimol/B3: 3.48242
  Sterimol/B4: 6.36655  Sterimol/L: 11.6152 
 
 Surface and Volume Properties
  Accessible surface: 391.728  Positive charged surface: 256.766  Negative charged surface: 134.962  Volume: 188.5
  Hydrophobic surface: 313.374  Hydrophilic surface: 78.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.