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ENAMINE-ZINC05602948

 MMsINC code: MMs01626631
Type: Tautomer
Formula: C11H14N2
SMILES:   N=C1N(CCC1)c1ccccc1C
InChI:   InChI=1/C11H14N2/c1-9-5-2-3-6-10(9)13-8-4-7-11(13)12/h2-3,5-6,12H,4,7-8H2,1H3/b12-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.07474  SlogP: 2.57249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184684  Sterimol/B1: 2.17097  Sterimol/B2: 3.20436  Sterimol/B3: 4.27282
  Sterimol/B4: 6.36462  Sterimol/L: 11.139 
 
 Surface and Volume Properties
  Accessible surface: 382.645  Positive charged surface: 244.598  Negative charged surface: 138.046  Volume: 190.375
  Hydrophobic surface: 330.734  Hydrophilic surface: 51.911
 
 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:


MMs01626630
ENAMINE-ZINC05602948