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IFLAB-ZINC04479172

 MMsINC code: MMs02052651
Type: Neutral
Formula: C19H12Cl2N4O2
SMILES:   Clc1cc(-n2ncc3c2N=CN(CC(=O)c2ccc(Cl)cc2)C3=O)ccc1
InChI:   InChI=1/C19H12Cl2N4O2/c20-13-6-4-12(5-7-13)17(26)10-24-11-22-18-16(19(24)27)9-23-25(18)15-3-1-2-14(21)8-15/h1-9,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.237 g/mol  logS: -6.01474  SlogP: 4.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05753  Sterimol/B1: 2.94802  Sterimol/B2: 4.36619  Sterimol/B3: 5.26676
  Sterimol/B4: 5.5482  Sterimol/L: 19.742 
 
 Surface and Volume Properties
  Accessible surface: 628.297  Positive charged surface: 273.519  Negative charged surface: 354.778  Volume: 338.25
  Hydrophobic surface: 522.894  Hydrophilic surface: 105.403
 
 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.