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PUBCHEM-ZINC03724760

 MMsINC code: MMs03057572
Type: Neutral
Formula: C12H16Cl2N2
SMILES:   Clc1c(cccc1Cl)C(N1CCNCC1)C
InChI:   InChI=1/C12H16Cl2N2/c1-9(16-7-5-15-6-8-16)10-3-2-4-11(13)12(10)14/h2-4,9,15H,5-8H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.18 g/mol  logS: -2.9679  SlogP: 3.0551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119167  Sterimol/B1: 2.10164  Sterimol/B2: 2.50623  Sterimol/B3: 4.38777
  Sterimol/B4: 6.43041  Sterimol/L: 13.1282 
 
 Surface and Volume Properties
  Accessible surface: 445.132  Positive charged surface: 267.049  Negative charged surface: 178.084  Volume: 236.125
  Hydrophobic surface: 394.639  Hydrophilic surface: 50.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03057573
PUBCHEM-ZINC03724760