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APOLLO-ZINC02555855

 MMsINC code: MMs00053220
Type: Neutral
Formula: C8H12N3+
SMILES:   [nH+]1cccc(N)c1NC1CC1
InChI:   InChI=1/C8H11N3/c9-7-2-1-5-10-8(7)11-6-3-4-6/h1-2,5-6H,3-4,9H2,(H,10,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.205 g/mol  logS: -0.48333  SlogP: 0.6572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453734  Sterimol/B1: 2.9037  Sterimol/B2: 3.10176  Sterimol/B3: 3.25102
  Sterimol/B4: 5.41898  Sterimol/L: 11.0191 
 
 Surface and Volume Properties
  Accessible surface: 360.161  Positive charged surface: 274.552  Negative charged surface: 85.6087  Volume: 157.375
  Hydrophobic surface: 216.391  Hydrophilic surface: 143.77
 
 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


MMs00053221
APOLLO-ZINC02555855