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PUBCHEM-ZINC06494760

 MMsINC code: MMs03767479
Type: Neutral
Formula: C6H10N2
SMILES:   NN1C=CC=CC1C
InChI:   InChI=1/C6H10N2/c1-6-4-2-3-5-8(6)7/h2-6H,7H2,1H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.59185  SlogP: 0.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31627  Sterimol/B1: 2.28021  Sterimol/B2: 2.50602  Sterimol/B3: 3.76768
  Sterimol/B4: 5.33795  Sterimol/L: 8.50773 
 
 Surface and Volume Properties
  Accessible surface: 289.481  Positive charged surface: 193.479  Negative charged surface: 96.0016  Volume: 121.625
  Hydrophobic surface: 194.984  Hydrophilic surface: 94.497
 
 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.