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PUBCHEM-ZINC02034654

 MMsINC code: MMs02860688
Type: Neutral
Formula: C10H8Cl2N4O
SMILES:   Clc1nc(nc(Cl)n1)Nc1ccccc1OC
InChI:   InChI=1/C10H8Cl2N4O/c1-17-7-5-3-2-4-6(7)13-10-15-8(11)14-9(12)16-10/h2-5H,1H3,(H,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.98133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.107 g/mol  logS: -5.3947  SlogP: 2.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345618  Sterimol/B1: 2.56461  Sterimol/B2: 2.91959  Sterimol/B3: 3.07656
  Sterimol/B4: 6.79881  Sterimol/L: 12.9293 
 
 Surface and Volume Properties
  Accessible surface: 457.622  Positive charged surface: 215.514  Negative charged surface: 242.108  Volume: 218.125
  Hydrophobic surface: 368.97  Hydrophilic surface: 88.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.