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NCID-ZINC01570016

 MMsINC code: MMs02230464
Type: Tautomer
Formula: C10H11N
SMILES:   N1(Cc2c(C=C1)cccc2)C
InChI:   InChI=1/C10H11N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-7H,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.205 g/mol  logS: -1.6513  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644083  Sterimol/B1: 2.5525  Sterimol/B2: 3.54186  Sterimol/B3: 3.76829
  Sterimol/B4: 4.78716  Sterimol/L: 10.9073 
 
 Surface and Volume Properties
  Accessible surface: 345.812  Positive charged surface: 238.042  Negative charged surface: 107.77  Volume: 160.125
  Hydrophobic surface: 340.704  Hydrophilic surface: 5.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02230463
NCID-ZINC01570016