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PUBCHEM-ZINC05677906

 MMsINC code: MMs03344847
Type: Neutral
Formula: C10H8Cl2N4
SMILES:   ClC=1n2ncc(c2N=C(C)C=1CCCl)C#N
InChI:   InChI=1/C10H8Cl2N4/c1-6-8(2-3-11)9(12)16-10(15-6)7(4-13)5-14-16/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.108 g/mol  logS: -3.03836  SlogP: 2.89708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601583  Sterimol/B1: 2.36189  Sterimol/B2: 2.37667  Sterimol/B3: 3.12911
  Sterimol/B4: 7.18724  Sterimol/L: 13.5407 
 
 Surface and Volume Properties
  Accessible surface: 436.564  Positive charged surface: 193.934  Negative charged surface: 242.63  Volume: 214
  Hydrophobic surface: 251.517  Hydrophilic surface: 185.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.