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OAKWOOD-ZINC02506723

 MMsINC code: MMs02543791
Type: Neutral
Formula: C10H5Cl3N4
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1ncc(C#N)c1N
InChI:   InChI=1/C10H5Cl3N4/c11-6-1-7(12)9(8(13)2-6)17-10(15)5(3-14)4-16-17/h1-2,4H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.537 g/mol  logS: -4.12473  SlogP: 3.28638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07755  Sterimol/B1: 2.85795  Sterimol/B2: 3.06348  Sterimol/B3: 3.63825
  Sterimol/B4: 5.84341  Sterimol/L: 14.319 
 
 Surface and Volume Properties
  Accessible surface: 437.89  Positive charged surface: 159.427  Negative charged surface: 278.463  Volume: 222.5
  Hydrophobic surface: 308.284  Hydrophilic surface: 129.606
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.