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NCID-ZINC04707189

 MMsINC code: MMs02395312
Type: Neutral
Formula: C9H13Cl2N8+
SMILES:   ClCCN(N=Nc1[nH+]c2ncnc(N)c2[nH]1)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)/p+1/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.69526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.165 g/mol  logS: -3.4538  SlogP: 1.1325  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0443295  Sterimol/B1: 2.63882  Sterimol/B2: 3.22029  Sterimol/B3: 3.52503
  Sterimol/B4: 7.65228  Sterimol/L: 14.6416 
 
 Surface and Volume Properties
  Accessible surface: 529.681  Positive charged surface: 329.804  Negative charged surface: 199.877  Volume: 253.875
  Hydrophobic surface: 162.26  Hydrophilic surface: 367.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs02395313
NCID-ZINC04707189