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NCID-ZINC04429738

 MMsINC code: MMs02387711
Type: Neutral
Formula: C5H3Cl2N5
SMILES:   Clc1nc(nc2nc(Cl)[nH]c12)N
InChI:   InChI=1/C5H3Cl2N5/c6-2-1-3(11-4(7)9-1)12-5(8)10-2/h(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-29.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.02 g/mol  logS: -4.17614  SlogP: 1.2419  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.55625e-07  Sterimol/B1: 2.09755  Sterimol/B2: 2.0976  Sterimol/B3: 3.91374
  Sterimol/B4: 4.71117  Sterimol/L: 11.3791 
 
 Surface and Volume Properties
  Accessible surface: 343.063  Positive charged surface: 134.787  Negative charged surface: 208.276  Volume: 149.375
  Hydrophobic surface: 157.367  Hydrophilic surface: 185.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.