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KEYORGANICS-ZINC01384673

 MMsINC code: MMs02095462
Type: Neutral
Formula: C18H16Cl2N4O
SMILES:   Clc1cc(Cl)ccc1NC(=O)n1nc(N(C)C)c(c1)-c1ccccc1
InChI:   InChI=1/C18H16Cl2N4O/c1-23(2)17-14(12-6-4-3-5-7-12)11-24(22-17)18(25)21-16-9-8-13(19)10-15(16)20/h3-11H,1-2H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.259 g/mol  logS: -5.90095  SlogP: 5.0031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413359  Sterimol/B1: 2.32015  Sterimol/B2: 3.37706  Sterimol/B3: 3.67512
  Sterimol/B4: 8.04079  Sterimol/L: 18.6672 
 
 Surface and Volume Properties
  Accessible surface: 619.379  Positive charged surface: 324.75  Negative charged surface: 294.629  Volume: 332.375
  Hydrophobic surface: 554.011  Hydrophilic surface: 65.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.