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PUBCHEM-ZINC01853000

 MMsINC code: MMs02826829
Type: Neutral
Formula: C11H11N3
SMILES:   [nH]1cc(c2cc(ccc12)C#N)CCN
InChI:   InChI=1/C11H11N3/c12-4-3-9-7-14-11-2-1-8(6-13)5-10(9)11/h1-2,5,7,14H,3-4,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.23 g/mol  logS: -1.7521  SlogP: 1.54075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582854  Sterimol/B1: 2.50131  Sterimol/B2: 3.07689  Sterimol/B3: 4.92458
  Sterimol/B4: 5.41223  Sterimol/L: 11.7442 
 
 Surface and Volume Properties
  Accessible surface: 402.515  Positive charged surface: 253.269  Negative charged surface: 144.248  Volume: 188
  Hydrophobic surface: 209.95  Hydrophilic surface: 192.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02826830
PUBCHEM-ZINC01853000