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CHEMBRIDGE-ZINC04948615

 MMsINC code: MMs00812846
Type: Neutral
Formula: C9H8Cl2N6
SMILES:   Clc1nc(nc(Cl)n1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C9H8Cl2N6/c1-4-3-5(2)13-8(12-4)17-9-15-6(10)14-7(11)16-9/h3H,1-2H3,(H,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-45.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.111 g/mol  logS: -5.4757  SlogP: 2.32884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142004  Sterimol/B1: 2.14176  Sterimol/B2: 2.51214  Sterimol/B3: 2.51341
  Sterimol/B4: 6.73215  Sterimol/L: 14.0742 
 
 Surface and Volume Properties
  Accessible surface: 457.237  Positive charged surface: 214.676  Negative charged surface: 242.561  Volume: 220.75
  Hydrophobic surface: 339.796  Hydrophilic surface: 117.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.