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NCID-ZINC01694539

 MMsINC code: MMs02325716
Type: Neutral
Formula: C9H12ClF3N4
SMILES:   Clc1nc(C(F)(F)F)c(N)c(n1)NCCCC
InChI:   InChI=1/C9H12ClF3N4/c1-2-3-4-15-7-5(14)6(9(11,12)13)16-8(10)17-7/h2-4,14H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=57.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.67 g/mol  logS: -3.70604  SlogP: 3.2545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257714  Sterimol/B1: 2.61482  Sterimol/B2: 2.65967  Sterimol/B3: 3.31045
  Sterimol/B4: 6.494  Sterimol/L: 14.8337 
 
 Surface and Volume Properties
  Accessible surface: 464.805  Positive charged surface: 237.449  Negative charged surface: 227.356  Volume: 215.75
  Hydrophobic surface: 252.275  Hydrophilic surface: 212.53
 
 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.