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KEYORGANICS-ZINC00169318

 MMsINC code: MMs02093156
Type: Neutral
Formula: C11H14N3+
SMILES:   [nH+]1cccc(C#N)c1N1CCCCC1
InChI:   InChI=1/C11H13N3/c12-9-10-5-4-6-13-11(10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.254 g/mol  logS: -1.4461  SlogP: 1.36268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125851  Sterimol/B1: 3.28189  Sterimol/B2: 3.56461  Sterimol/B3: 3.6748
  Sterimol/B4: 5.23175  Sterimol/L: 11.8667 
 
 Surface and Volume Properties
  Accessible surface: 395.662  Positive charged surface: 297.103  Negative charged surface: 98.559  Volume: 197.375
  Hydrophobic surface: 284.504  Hydrophilic surface: 111.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02093157
KEYORGANICS-ZINC00169318