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ASINEX-ZINC06677820

 MMsINC code: MMs00442226
Type: Ionized
Formula: C9H12N3+
SMILES:   [NH3+]Cc1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C9H11N3/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.216 g/mol  logS: -1.75085  SlogP: 0.87962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212254  Sterimol/B1: 2.33217  Sterimol/B2: 2.51942  Sterimol/B3: 2.54207
  Sterimol/B4: 5.43979  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 377.435  Positive charged surface: 279.893  Negative charged surface: 97.5418  Volume: 169.75
  Hydrophobic surface: 254.611  Hydrophilic surface: 122.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00442224
ASINEX-ZINC06677820