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MAYBRIDGE-ZINC00159785

 MMsINC code: MMs02143878
Type: Neutral
Formula: C17H12ClN5O
SMILES:   Clc1ccc(Oc2ncnc3n(nnc23)Cc2ccccc2)cc1
InChI:   InChI=1/C17H12ClN5O/c18-13-6-8-14(9-7-13)24-17-15-16(19-11-20-17)23(22-21-15)10-12-4-2-1-3-5-12/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.77 g/mol  logS: -5.31419  SlogP: 3.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824056  Sterimol/B1: 2.40765  Sterimol/B2: 3.70675  Sterimol/B3: 4.34973
  Sterimol/B4: 5.9031  Sterimol/L: 17.3705 
 
 Surface and Volume Properties
  Accessible surface: 576.492  Positive charged surface: 300.981  Negative charged surface: 275.511  Volume: 299.625
  Hydrophobic surface: 463.611  Hydrophilic surface: 112.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.