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NCID-ZINC01677683

 MMsINC code: MMs02312649
Type: Neutral
Formula: C4H4Cl2N4
SMILES:   Clc1nc(Cl)nc(N)c1N
InChI:   InChI=1/C4H4Cl2N4/c5-2-1(7)3(8)10-4(6)9-2/h7H2,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=31.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.01 g/mol  logS: -2.42234  SlogP: 0.9478  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.68858e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10068  Sterimol/B3: 4.58275
  Sterimol/B4: 4.68045  Sterimol/L: 9.63838 
 
 Surface and Volume Properties
  Accessible surface: 309.648  Positive charged surface: 123.899  Negative charged surface: 185.75  Volume: 131.875
  Hydrophobic surface: 151.025  Hydrophilic surface: 158.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.