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CHEMBLOCK-ZINC00035069

 MMsINC code: MMs00487161
Type: Neutral
Formula: C12H11ClF2N4O3
SMILES:   ClC(F)(F)Oc1ccc(Nc2nc(OC)nc(OC)n2)cc1
InChI:   InChI=1/C12H11ClF2N4O3/c1-20-10-17-9(18-11(19-10)21-2)16-7-3-5-8(6-4-7)22-12(13,14)15/h3-6H,1-2H3,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.44283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.694 g/mol  logS: -5.60742  SlogP: 3.2202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300259  Sterimol/B1: 2.8202  Sterimol/B2: 3.17473  Sterimol/B3: 3.9333
  Sterimol/B4: 6.10577  Sterimol/L: 17.0719 
 
 Surface and Volume Properties
  Accessible surface: 533.167  Positive charged surface: 299.302  Negative charged surface: 233.865  Volume: 264.5
  Hydrophobic surface: 288.468  Hydrophilic surface: 244.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.