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PUBCHEM-ZINC06491400

 MMsINC code: MMs03765025
Type: Ionized
Formula: C12H20N5+
SMILES:   [NH+](C(\C(=N/N=C(N)N)\c1ccccc1)C)(C)C
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)/p+1/b15-11-/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -2.41773  SlogP: -0.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247685  Sterimol/B1: 2.27308  Sterimol/B2: 5.41596  Sterimol/B3: 5.66356
  Sterimol/B4: 5.95232  Sterimol/L: 12.1712 
 
 Surface and Volume Properties
  Accessible surface: 487.274  Positive charged surface: 378.559  Negative charged surface: 108.715  Volume: 249.375
  Hydrophobic surface: 287.421  Hydrophilic surface: 199.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03765024
PUBCHEM-ZINC06491400