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PUBCHEM-ZINC06424605

 MMsINC code: MMs03724255
Type: Neutral
Formula: C7H12N2
SMILES:   NN1C=CC=CC1CC
InChI:   InChI=1/C7H12N2/c1-2-7-5-3-4-6-9(7)8/h3-7H,2,8H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.187 g/mol  logS: -0.79362  SlogP: 1.0242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265645  Sterimol/B1: 2.38578  Sterimol/B2: 3.22049  Sterimol/B3: 3.66093
  Sterimol/B4: 4.52759  Sterimol/L: 9.06367 
 
 Surface and Volume Properties
  Accessible surface: 315.02  Positive charged surface: 214.538  Negative charged surface: 100.482  Volume: 139.5
  Hydrophobic surface: 227.498  Hydrophilic surface: 87.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.