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AURORAFEINCHEMIE-ZINC06732095

 MMsINC code: MMs00480079
Type: Tautomer
Formula: C9H15N3
SMILES:   n1ccccc1C(N)CCCN
InChI:   InChI=1/C9H15N3/c10-6-3-4-8(11)9-5-1-2-7-12-9/h1-2,5,7-8H,3-4,6,10-11H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: -0.03948  SlogP: 0.9158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574907  Sterimol/B1: 2.64634  Sterimol/B2: 3.59518  Sterimol/B3: 3.61808
  Sterimol/B4: 4.66211  Sterimol/L: 13.157 
 
 Surface and Volume Properties
  Accessible surface: 393.807  Positive charged surface: 304.306  Negative charged surface: 89.501  Volume: 178.625
  Hydrophobic surface: 274.116  Hydrophilic surface: 119.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00480078
AURORAFEINCHEMIE-ZINC06732095