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PUBCHEM-ZINC06024413

 MMsINC code: MMs03499334
Type: Neutral
Formula: C13H15Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCCC
InChI:   InChI=1/C13H15Cl2N3/c1-2-5-16-7-9-8-17-18-13(9)11-4-3-10(14)6-12(11)15/h3-4,6,8,16H,2,5,7H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.19 g/mol  logS: -3.95416  SlogP: 4.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172498  Sterimol/B1: 3.56887  Sterimol/B2: 4.77832  Sterimol/B3: 5.40653
  Sterimol/B4: 6.78279  Sterimol/L: 11.6273 
 
 Surface and Volume Properties
  Accessible surface: 504.674  Positive charged surface: 288.716  Negative charged surface: 215.958  Volume: 261.375
  Hydrophobic surface: 406.296  Hydrophilic surface: 98.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03499335
PUBCHEM-ZINC06024413