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NCID-ZINC01570698

 MMsINC code: MMs02230972
Type: Neutral
Formula: C10H5Cl3N4
SMILES:   Clc1cc(Cl)c(Cl)cc1-n1ncc(C#N)c1N
InChI:   InChI=1/C10H5Cl3N4/c11-6-1-8(13)9(2-7(6)12)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2

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Potential Energy
Epot(MMFF94)=76.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.537 g/mol  logS: -4.12473  SlogP: 3.28638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565092  Sterimol/B1: 2.48787  Sterimol/B2: 3.50764  Sterimol/B3: 3.70781
  Sterimol/B4: 5.7386  Sterimol/L: 14.3124 
 
 Surface and Volume Properties
  Accessible surface: 446.26  Positive charged surface: 159.774  Negative charged surface: 286.485  Volume: 221.125
  Hydrophobic surface: 313.726  Hydrophilic surface: 132.534
 
 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.