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PUBCHEM-ZINC01444863

 MMsINC code: MMs02806281
Type: Neutral
Formula: C10H14N2
SMILES:   NC(=N)Cc1ccc(cc1)CC
InChI:   InChI=1/C10H14N2/c1-2-8-3-5-9(6-4-8)7-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.236 g/mol  logS: -2.88837  SlogP: 1.72741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0840741  Sterimol/B1: 2.40734  Sterimol/B2: 3.61715  Sterimol/B3: 3.61955
  Sterimol/B4: 3.97145  Sterimol/L: 13.1572 
 
 Surface and Volume Properties
  Accessible surface: 383.073  Positive charged surface: 261.009  Negative charged surface: 122.064  Volume: 177.875
  Hydrophobic surface: 249.747  Hydrophilic surface: 133.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02806282
PUBCHEM-ZINC01444863