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CHEMBRIDGE-ZINC04947482

 MMsINC code: MMs00812382
Type: Neutral
Formula: C15H10ClFN4
SMILES:   Clc1nnc(N\N=C\c2ccccc2F)c2c1cccc2
InChI:   InChI=1/C15H10ClFN4/c16-14-11-6-2-3-7-12(11)15(21-19-14)20-18-9-10-5-1-4-8-13(10)17/h1-9H,(H,20,21)/b18-9+

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Potential Energy
Epot(MMFF94)=104.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.724 g/mol  logS: -5.27126  SlogP: 3.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.94007e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09923  Sterimol/B3: 3.5135
  Sterimol/B4: 6.37085  Sterimol/L: 16.3792 
 
 Surface and Volume Properties
  Accessible surface: 512.176  Positive charged surface: 227.002  Negative charged surface: 274.103  Volume: 260.375
  Hydrophobic surface: 424.937  Hydrophilic surface: 87.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.