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CHEMDIV-ZINC02495512

 MMsINC code: MMs00881661
Type: Neutral
Formula: C17H16ClN5O2
SMILES:   Clc1nc(nc(n1)Nc1cc(OC)ccc1)Nc1cc(OC)ccc1
InChI:   InChI=1/C17H16ClN5O2/c1-24-13-7-3-5-11(9-13)19-16-21-15(18)22-17(23-16)20-12-6-4-8-14(10-12)25-2/h3-10H,1-2H3,(H2,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.801 g/mol  logS: -6.33111  SlogP: 4.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125447  Sterimol/B1: 2.35485  Sterimol/B2: 2.56304  Sterimol/B3: 3.70278
  Sterimol/B4: 7.26434  Sterimol/L: 16.7529 
 
 Surface and Volume Properties
  Accessible surface: 616.559  Positive charged surface: 391.801  Negative charged surface: 224.758  Volume: 320
  Hydrophobic surface: 499.988  Hydrophilic surface: 116.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.