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APOLLO-ZINC00154251

 MMsINC code: MMs00044372
Type: Neutral
Formula: C11H12N3+
SMILES:   [NH2+]1CCc2nc3c(cc2C1)cncc3
InChI:   InChI=1/C11H11N3/c1-3-12-6-8-5-9-7-13-4-2-11(9)14-10(1)8/h1,3,5-6,13H,2,4,7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.238 g/mol  logS: -0.76818  SlogP: 0.51567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368491  Sterimol/B1: 2.61073  Sterimol/B2: 2.63472  Sterimol/B3: 2.97667
  Sterimol/B4: 5.31233  Sterimol/L: 12.0446 
 
 Surface and Volume Properties
  Accessible surface: 383.023  Positive charged surface: 304.689  Negative charged surface: 72.7987  Volume: 186.375
  Hydrophobic surface: 291.083  Hydrophilic surface: 91.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00044373
APOLLO-ZINC00154251