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NCID-ZINC04707189

 MMsINC code: MMs02395313
Type: Tautomer
Formula: C9H12Cl2N8
SMILES:   ClCCN(N=Nc1[nH]c2ncnc(N)c2n1)CCCl
InChI:   InChI=1/C9H12Cl2N8/c10-1-3-19(4-2-11)18-17-9-15-6-7(12)13-5-14-8(6)16-9/h5H,1-4H2,(H3,12,13,14,15,16)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.157 g/mol  logS: -3.47819  SlogP: 1.7134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450611  Sterimol/B1: 2.72739  Sterimol/B2: 3.34001  Sterimol/B3: 4.66015
  Sterimol/B4: 6.37547  Sterimol/L: 14.6992 
 
 Surface and Volume Properties
  Accessible surface: 535.665  Positive charged surface: 326.747  Negative charged surface: 208.918  Volume: 252.125
  Hydrophobic surface: 187.504  Hydrophilic surface: 348.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs02395312
NCID-ZINC04707189