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NANOSIN-ZINC04750931

 MMsINC code: MMs02211969
Type: Neutral
Formula: C13H8Cl2F3N3
SMILES:   Clc1cc(Cl)ccc1N=NNc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C13H8Cl2F3N3/c14-9-4-5-12(11(15)7-9)20-21-19-10-3-1-2-8(6-10)13(16,17)18/h1-7H,(H,19,20)

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Potential Energy
Epot(MMFF94)=63.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.128 g/mol  logS: -5.5001  SlogP: 6.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545083  Sterimol/B1: 2.56212  Sterimol/B2: 2.63492  Sterimol/B3: 2.6422
  Sterimol/B4: 7.05486  Sterimol/L: 17.0624 
 
 Surface and Volume Properties
  Accessible surface: 521.866  Positive charged surface: 151.114  Negative charged surface: 370.752  Volume: 260.25
  Hydrophobic surface: 395.375  Hydrophilic surface: 126.491
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.