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APOLLO-ZINC02152108

 MMsINC code: MMs00050597
Type: Neutral
Formula: C16H15ClF2N2O2
SMILES:   ClCC(C(=O)Nc1cccnc1Oc1ccc(F)cc1F)(C)C
InChI:   InChI=1/C16H15ClF2N2O2/c1-16(2,9-17)15(22)21-12-4-3-7-20-14(12)23-13-6-5-10(18)8-11(13)19/h3-8H,9H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.757 g/mol  logS: -4.0635  SlogP: 4.3556  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.094458  Sterimol/B1: 2.23024  Sterimol/B2: 3.01808  Sterimol/B3: 4.42286
  Sterimol/B4: 7.92995  Sterimol/L: 16.4995 
 
 Surface and Volume Properties
  Accessible surface: 556.511  Positive charged surface: 295.425  Negative charged surface: 261.086  Volume: 293.125
  Hydrophobic surface: 437.702  Hydrophilic surface: 118.809
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.