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CHEMBLOCK-ZINC00033549

 MMsINC code: MMs00486272
Type: Tautomer
Formula: C11H13ClN2
SMILES:   Clc1ccc(cc1)C1N2N1CCCC2
InChI:   InChI=1/C11H13ClN2/c12-10-5-3-9(4-6-10)11-13-7-1-2-8-14(11)13/h3-6,11H,1-2,7-8H2/t11-,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.692 g/mol  logS: -2.1085  SlogP: 2.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.354415  Sterimol/B1: 2.59044  Sterimol/B2: 3.61326  Sterimol/B3: 4.32827
  Sterimol/B4: 5.06339  Sterimol/L: 10.5211 
 
 Surface and Volume Properties
  Accessible surface: 375.385  Positive charged surface: 221.573  Negative charged surface: 153.812  Volume: 193
  Hydrophobic surface: 340.936  Hydrophilic surface: 34.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00486271
CHEMBLOCK-ZINC00033549