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KEYORGANICS-ZINC04003088

 MMsINC code: MMs02115758
Type: Neutral
Formula: C16H12ClFN4
SMILES:   Clc1ccc(N\N=C\c2c[nH]nc2-c2ccc(F)cc2)cc1
InChI:   InChI=1/C16H12ClFN4/c17-13-3-7-15(8-4-13)21-19-9-12-10-20-22-16(12)11-1-5-14(18)6-2-11/h1-10,21H,(H,20,22)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.751 g/mol  logS: -4.8674  SlogP: 4.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178137  Sterimol/B1: 2.19406  Sterimol/B2: 3.53984  Sterimol/B3: 4.83992
  Sterimol/B4: 5.4419  Sterimol/L: 17.6196 
 
 Surface and Volume Properties
  Accessible surface: 554.264  Positive charged surface: 258.782  Negative charged surface: 295.482  Volume: 281.125
  Hydrophobic surface: 426.507  Hydrophilic surface: 127.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.