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NCID-ZINC01585759

 MMsINC code: MMs02242050
Type: Neutral
Formula: C7H8Cl2N4O2
SMILES:   ClC1=CNC(=O)N=C1NC(=O)NCCCl
InChI:   InChI=1/C7H8Cl2N4O2/c8-1-2-10-6(14)12-5-4(9)3-11-7(15)13-5/h3H,1-2H2,(H3,10,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.073 g/mol  logS: -2.33246  SlogP: 0.8352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0125698  Sterimol/B1: 2.37432  Sterimol/B2: 2.37664  Sterimol/B3: 4.25707
  Sterimol/B4: 5.13156  Sterimol/L: 14.206 
 
 Surface and Volume Properties
  Accessible surface: 420.566  Positive charged surface: 199.998  Negative charged surface: 220.568  Volume: 194.75
  Hydrophobic surface: 191.293  Hydrophilic surface: 229.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.