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ENAMINE-ZINC04206875

 MMsINC code: MMs01534525
Type: Tautomer
Formula: C13H14N2
SMILES:   N=C1N(C=CC=C1)Cc1ccc(cc1)C
InChI:   InChI=1/C13H14N2/c1-11-5-7-12(8-6-11)10-15-9-3-2-4-13(15)14/h2-9,14H,10H2,1H3/b14-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.269 g/mol  logS: -3.02693  SlogP: 3.12419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144745  Sterimol/B1: 2.54918  Sterimol/B2: 3.76964  Sterimol/B3: 4.31844
  Sterimol/B4: 4.7931  Sterimol/L: 12.7393 
 
 Surface and Volume Properties
  Accessible surface: 423.572  Positive charged surface: 237.309  Negative charged surface: 186.263  Volume: 211.5
  Hydrophobic surface: 373.376  Hydrophilic surface: 50.196
 
 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:


MMs01534523
ENAMINE-ZINC04206875