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AURORAFEINCHEMIE-ZINC06732257

 MMsINC code: MMs00480326
Type: Tautomer
Formula: C12H16Cl2N2
SMILES:   Clc1cc(Cl)ccc1C1NCCCCNC1
InChI:   InChI=1/C12H16Cl2N2/c13-9-3-4-10(11(14)7-9)12-8-15-5-1-2-6-16-12/h3-4,7,12,15-16H,1-2,5-6,8H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.18 g/mol  logS: -2.91328  SlogP: 3.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153416  Sterimol/B1: 3.13048  Sterimol/B2: 3.60152  Sterimol/B3: 3.68097
  Sterimol/B4: 5.58426  Sterimol/L: 13.3892 
 
 Surface and Volume Properties
  Accessible surface: 438.683  Positive charged surface: 249.292  Negative charged surface: 189.391  Volume: 237.25
  Hydrophobic surface: 399.027  Hydrophilic surface: 39.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00480325
AURORAFEINCHEMIE-ZINC06732257