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CHEMDIV-ZINC07000611

 MMsINC code: MMs01069383
Type: Neutral
Formula: C17H10ClFN4O
SMILES:   Clc1ccc(cc1)-c1noc2ncnc(Nc3cc(F)ccc3)c12
InChI:   InChI=1/C17H10ClFN4O/c18-11-6-4-10(5-7-11)15-14-16(20-9-21-17(14)24-23-15)22-13-3-1-2-12(19)8-13/h1-9H,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.745 g/mol  logS: -6.9013  SlogP: 4.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540165  Sterimol/B1: 2.54748  Sterimol/B2: 3.34037  Sterimol/B3: 3.47304
  Sterimol/B4: 8.42112  Sterimol/L: 13.463 
 
 Surface and Volume Properties
  Accessible surface: 526.728  Positive charged surface: 235.955  Negative charged surface: 285.348  Volume: 287.25
  Hydrophobic surface: 420.406  Hydrophilic surface: 106.322
 
 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.