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PUBCHEM-ZINC01995751

 MMsINC code: MMs02838925
Type: Ionized
Formula: C11H17N4+
SMILES:   [NH2+]=C(NCCC1Nc2c(C1)cccc2)N
InChI:   InChI=1/C11H16N4/c12-11(13)14-6-5-9-7-8-3-1-2-4-10(8)15-9/h1-4,9,15H,5-7H2,(H4,12,13,14)/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.3997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.285 g/mol  logS: -1.86313  SlogP: -0.92333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822477  Sterimol/B1: 2.50508  Sterimol/B2: 4.01876  Sterimol/B3: 4.09442
  Sterimol/B4: 4.4193  Sterimol/L: 14.6042 
 
 Surface and Volume Properties
  Accessible surface: 449.889  Positive charged surface: 339.375  Negative charged surface: 110.515  Volume: 215.5
  Hydrophobic surface: 281.088  Hydrophilic surface: 168.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs02838924
PUBCHEM-ZINC01995751