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PUBCHEM-ZINC06571206

 MMsINC code: MMs03803756
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]1CC(CC1c1ccncc1)C
InChI:   InChI=1/C10H14N2/c1-8-6-10(12-7-8)9-2-4-11-5-3-9/h2-5,8,10,12H,6-7H2,1H3/p+1/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.597  SlogP: 0.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128509  Sterimol/B1: 3.05451  Sterimol/B2: 3.30765  Sterimol/B3: 3.67445
  Sterimol/B4: 4.51156  Sterimol/L: 11.6919 
 
 Surface and Volume Properties
  Accessible surface: 375.481  Positive charged surface: 305.643  Negative charged surface: 69.8385  Volume: 179
  Hydrophobic surface: 295.819  Hydrophilic surface: 79.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03803755
PUBCHEM-ZINC06571206