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PUBCHEM-ZINC06855945

 MMsINC code: MMs03875931
Type: Neutral
Formula: C9H12N2
SMILES:   n1ccccc1CNCC=C
InChI:   InChI=1/C9H12N2/c1-2-6-10-8-9-5-3-4-7-11-9/h2-5,7,10H,1,6,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.51639  SlogP: 1.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796311  Sterimol/B1: 2.7036  Sterimol/B2: 3.32846  Sterimol/B3: 3.83326
  Sterimol/B4: 4.24349  Sterimol/L: 12.8612 
 
 Surface and Volume Properties
  Accessible surface: 379.674  Positive charged surface: 259.562  Negative charged surface: 120.112  Volume: 165.875
  Hydrophobic surface: 286.248  Hydrophilic surface: 93.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03875932
PUBCHEM-ZINC06855945