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NCID-ZINC01602967

 MMsINC code: MMs02255715
Type: Neutral
Formula: C12H16N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)CC#N
InChI:   InChI=1/C12H15N3/c13-6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12/h1-5H,7-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.281 g/mol  logS: -1.712  SlogP: -0.084916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769389  Sterimol/B1: 2.80894  Sterimol/B2: 3.49059  Sterimol/B3: 3.8641
  Sterimol/B4: 4.0264  Sterimol/L: 14.5216 
 
 Surface and Volume Properties
  Accessible surface: 429.092  Positive charged surface: 297.792  Negative charged surface: 131.3  Volume: 218.125
  Hydrophobic surface: 315.37  Hydrophilic surface: 113.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02255716
NCID-ZINC01602967