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PUBCHEM-ZINC02782642

 MMsINC code: MMs02924946
Type: Neutral
Formula: C13H13F2N3
SMILES:   FC(F)C1n2nccc2NC(C1)c1ccccc1
InChI:   InChI=1/C13H13F2N3/c14-13(15)11-8-10(9-4-2-1-3-5-9)17-12-6-7-16-18(11)12/h1-7,10-11,13,17H,8H2/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=50.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.264 g/mol  logS: -2.46927  SlogP: 3.8571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116776  Sterimol/B1: 3.18117  Sterimol/B2: 3.85502  Sterimol/B3: 4.53313
  Sterimol/B4: 4.88254  Sterimol/L: 13.3111 
 
 Surface and Volume Properties
  Accessible surface: 445.768  Positive charged surface: 259.817  Negative charged surface: 185.951  Volume: 224.875
  Hydrophobic surface: 349.946  Hydrophilic surface: 95.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.