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PUBCHEM-ZINC05528404

 MMsINC code: MMs03298807
Type: Ionized
Formula: C9H15N2+
SMILES:   [NH2+]1C(Cc2[nH]ccc2C1C)C
InChI:   InChI=1/C9H14N2/c1-6-5-9-8(3-4-10-9)7(2)11-6/h3-4,6-7,10-11H,5H2,1-2H3/p+1/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -0.53542  SlogP: 0.67917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106344  Sterimol/B1: 2.90019  Sterimol/B2: 2.99923  Sterimol/B3: 3.86359
  Sterimol/B4: 5.33005  Sterimol/L: 10.4936 
 
 Surface and Volume Properties
  Accessible surface: 358.609  Positive charged surface: 266.35  Negative charged surface: 92.2587  Volume: 167.375
  Hydrophobic surface: 237.648  Hydrophilic surface: 120.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03298806
PUBCHEM-ZINC05528404