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CHEMBLOCK-ZINC04625394

 MMsINC code: MMs00565132
Type: Neutral
Formula: C15H16ClFN4O2
SMILES:   Clc1cc(NC(=O)C(=O)NCCCn2ccnc2C)ccc1F
InChI:   InChI=1/C15H16ClFN4O2/c1-10-18-6-8-21(10)7-2-5-19-14(22)15(23)20-11-3-4-13(17)12(16)9-11/h3-4,6,8-9H,2,5,7H2,1H3,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.77 g/mol  logS: -3.27544  SlogP: 2.39542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517463  Sterimol/B1: 2.10407  Sterimol/B2: 2.7754  Sterimol/B3: 5.09561
  Sterimol/B4: 5.56651  Sterimol/L: 19.1488 
 
 Surface and Volume Properties
  Accessible surface: 591.997  Positive charged surface: 341.336  Negative charged surface: 250.662  Volume: 297
  Hydrophobic surface: 459.214  Hydrophilic surface: 132.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.