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PUBCHEM-ZINC02787033

 MMsINC code: MMs02926313
Type: Neutral
Formula: C9H7Cl2F2N3
SMILES:   Clc1c2n(nc1C)C(=CC(=N2)C)C(Cl)(F)F
InChI:   InChI=1/C9H7Cl2F2N3/c1-4-3-6(9(11,12)13)16-8(14-4)7(10)5(2)15-16/h3H,1-2H3

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Potential Energy
Epot(MMFF94)=37.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.078 g/mol  logS: -3.78166  SlogP: 4.04332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409357  Sterimol/B1: 2.73264  Sterimol/B2: 3.41822  Sterimol/B3: 3.49825
  Sterimol/B4: 6.92354  Sterimol/L: 11.4813 
 
 Surface and Volume Properties
  Accessible surface: 426.91  Positive charged surface: 150.788  Negative charged surface: 276.123  Volume: 203.75
  Hydrophobic surface: 281.882  Hydrophilic surface: 145.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.