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CHEMBLOCK-ZINC04343466

 MMsINC code: MMs00548079
Type: Neutral
Formula: C12H16N3+
SMILES:   [NH3+]C(C)c1cnn(c1C)-c1ccccc1
InChI:   InChI=1/C12H15N3/c1-9(13)12-8-14-15(10(12)2)11-6-4-3-5-7-11/h3-9H,13H2,1-2H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -1.81992  SlogP: 1.57912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619512  Sterimol/B1: 1.969  Sterimol/B2: 2.92697  Sterimol/B3: 3.73306
  Sterimol/B4: 5.93967  Sterimol/L: 13.8225 
 
 Surface and Volume Properties
  Accessible surface: 431.802  Positive charged surface: 285.504  Negative charged surface: 146.298  Volume: 217.625
  Hydrophobic surface: 336.192  Hydrophilic surface: 95.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00548080
CHEMBLOCK-ZINC04343466