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CHEMDIV-ZINC01000826

 MMsINC code: MMs00861378
Type: Neutral
Formula: C19H13ClN6O
SMILES:   Clc1ccc(OCc2n3c(nn2)-c2c(n(nc2)-c2ccccc2)N=C3)cc1
InChI:   InChI=1/C19H13ClN6O/c20-13-6-8-15(9-7-13)27-11-17-23-24-19-16-10-22-26(14-4-2-1-3-5-14)18(16)21-12-25(17)19/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.332 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: 0.0500128  Sterimol/B1: 2.33929  Sterimol/B2: 3.2883  Sterimol/B3: 4.05276
  Sterimol/B4: 7.9418  Sterimol/L: 19.2847 
 
 Surface and Volume Properties
  Accessible surface: 623.676  Positive charged surface: 307.635  Negative charged surface: 316.042  Volume: 332.625
  Hydrophobic surface: 523.168  Hydrophilic surface: 100.508
 
 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.