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PUBCHEM-ZINC04204092

 MMsINC code: MMs03099976
Type: Neutral
Formula: C10H12Cl2N2
SMILES:   Clc1cc(ccc1Cl)C1NCCNC1
InChI:   InChI=1/C10H12Cl2N2/c11-8-2-1-7(5-9(8)12)10-6-13-3-4-14-10/h1-2,5,10,13-14H,3-4,6H2/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.126 g/mol  logS: -2.50974  SlogP: 2.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140817  Sterimol/B1: 2.44731  Sterimol/B2: 2.73846  Sterimol/B3: 3.65606
  Sterimol/B4: 6.05315  Sterimol/L: 13.2003 
 
 Surface and Volume Properties
  Accessible surface: 417.283  Positive charged surface: 243.776  Negative charged surface: 173.507  Volume: 204
  Hydrophobic surface: 364.203  Hydrophilic surface: 53.08
 
 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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Ions/Tautomers related molecules


MMs03099977
PUBCHEM-ZINC04204092