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IFLAB-ZINC03866636

 MMsINC code: MMs02006058
Type: Tautomer
Formula: C11H14N2
SMILES:   N=1CCCC=1Nc1ccccc1C
InChI:   InChI=1/C11H14N2/c1-9-5-2-3-6-10(9)13-11-7-4-8-12-11/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.07474  SlogP: 2.59922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357916  Sterimol/B1: 1.969  Sterimol/B2: 2.7097  Sterimol/B3: 2.92347
  Sterimol/B4: 6.8014  Sterimol/L: 11.9969 
 
 Surface and Volume Properties
  Accessible surface: 396.343  Positive charged surface: 277.61  Negative charged surface: 118.733  Volume: 186.75
  Hydrophobic surface: 374.662  Hydrophilic surface: 21.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02006057
IFLAB-ZINC03866636