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NCID-ZINC01682011

 MMsINC code: MMs02315837
Type: Neutral
Formula: C8H12Cl2N4
SMILES:   ClCCN(CCCl)c1nc(ncc1)N
InChI:   InChI=1/C8H12Cl2N4/c9-2-5-14(6-3-10)7-1-4-12-8(11)13-7/h1,4H,2-3,5-6H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=0.581248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.118 g/mol  logS: -2.37959  SlogP: 1.3428  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141009  Sterimol/B1: 2.39814  Sterimol/B2: 2.95542  Sterimol/B3: 3.75023
  Sterimol/B4: 7.80436  Sterimol/L: 11.8542 
 
 Surface and Volume Properties
  Accessible surface: 429.22  Positive charged surface: 247.667  Negative charged surface: 181.554  Volume: 205.125
  Hydrophobic surface: 174.5  Hydrophilic surface: 254.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.