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CHEMSTAR-ZINC01686917

 MMsINC code: MMs01079024
Type: Neutral
Formula: C9H12N3+
SMILES:   [NH+]=1CCNC=1c1ccc(N)cc1
InChI:   InChI=1/C9H11N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4H,5-6,10H2,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -1.47111  SlogP: -1.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035963  Sterimol/B1: 2.41539  Sterimol/B2: 2.54068  Sterimol/B3: 3.07739
  Sterimol/B4: 4.76084  Sterimol/L: 11.7558 
 
 Surface and Volume Properties
  Accessible surface: 372.638  Positive charged surface: 289.173  Negative charged surface: 83.4645  Volume: 166.875
  Hydrophobic surface: 231.928  Hydrophilic surface: 140.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01079025
CHEMSTAR-ZINC01686917