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PUBCHEM-ZINC02789970

 MMsINC code: MMs02927246
Type: Neutral
Formula: C19H13ClN6O
SMILES:   Clc1ccccc1OCc1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccccc1
InChI:   InChI=1/C19H13ClN6O/c20-15-8-4-5-9-16(15)27-11-17-23-19-14-10-22-26(13-6-2-1-3-7-13)18(14)21-12-25(19)24-17/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.807 g/mol  logS: -5.96933  SlogP: 4.1511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335268  Sterimol/B1: 3.98313  Sterimol/B2: 4.08158  Sterimol/B3: 4.09592
  Sterimol/B4: 4.11  Sterimol/L: 20.8371 
 
 Surface and Volume Properties
  Accessible surface: 633.009  Positive charged surface: 333.528  Negative charged surface: 299.48  Volume: 333
  Hydrophobic surface: 534.393  Hydrophilic surface: 98.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.