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CHEMBLOCK-ZINC04354378

 MMsINC code: MMs00548646
Type: Neutral
Formula: C20H12Cl2N4O
SMILES:   Clc1cc(Cl)ccc1\N=C\C=1C(C)=C(c2n(c3c(n2)cccc3)C=1O)C#N
InChI:   InChI=1/C20H12Cl2N4O/c1-11-13(9-23)19-25-17-4-2-3-5-18(17)26(19)20(27)14(11)10-24-16-7-6-12(21)8-15(16)22/h2-8,10,27H,1H3/b24-10+

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Potential Energy
Epot(MMFF94)=112.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.249 g/mol  logS: -6.5412  SlogP: 5.78288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137137  Sterimol/B1: 2.54271  Sterimol/B2: 3.50659  Sterimol/B3: 4.15967
  Sterimol/B4: 7.23577  Sterimol/L: 18.6928 
 
 Surface and Volume Properties
  Accessible surface: 597.474  Positive charged surface: 266.584  Negative charged surface: 330.89  Volume: 341.25
  Hydrophobic surface: 467.153  Hydrophilic surface: 130.321
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.