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PUBCHEM-ZINC06625878

 MMsINC code: MMs03828044
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH2+]1CCC(C)C1c1cccnc1
InChI:   InChI=1/C10H14N2/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-3,5,7-8,10,12H,4,6H2,1H3/p+1/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5651 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: 0.2245  Sterimol/B1: 2.42471  Sterimol/B2: 2.60291  Sterimol/B3: 4.23141
  Sterimol/B4: 5.31676  Sterimol/L: 10.8415 
 
 Surface and Volume Properties
  Accessible surface: 371.251  Positive charged surface: 290.126  Negative charged surface: 81.1255  Volume: 181.125
  Hydrophobic surface: 292.623  Hydrophilic surface: 78.628
 
 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:


MMs03828043
PUBCHEM-ZINC06625878