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PUBCHEM-ZINC06491400

 MMsINC code: MMs03765024
Type: Neutral
Formula: C12H19N5
SMILES:   N(/N=C(N)N)=C(/C(N(C)C)C)\c1ccccc1
InChI:   InChI=1/C12H19N5/c1-9(17(2)3)11(15-16-12(13)14)10-7-5-4-6-8-10/h4-9H,1-3H3,(H4,13,14,16)/b15-11-/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.44212  SlogP: 0.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187952  Sterimol/B1: 1.99222  Sterimol/B2: 2.80107  Sterimol/B3: 5.54497
  Sterimol/B4: 7.84049  Sterimol/L: 12.6255 
 
 Surface and Volume Properties
  Accessible surface: 469.876  Positive charged surface: 358.363  Negative charged surface: 111.512  Volume: 241
  Hydrophobic surface: 310.184  Hydrophilic surface: 159.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03765025
PUBCHEM-ZINC06491400