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PUBCHEM-ZINC06524908

 MMsINC code: MMs03782957
Type: Neutral
Formula: C7H8N2
SMILES:   [nH]1c2NCC=Cc2cc1
InChI:   InChI=1/C7H8N2/c1-2-6-3-5-9-7(6)8-4-1/h1-3,5,8-9H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: -0.56404  SlogP: 1.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402961  Sterimol/B1: 2.33424  Sterimol/B2: 2.75549  Sterimol/B3: 2.98667
  Sterimol/B4: 4.58252  Sterimol/L: 9.48018 
 
 Surface and Volume Properties
  Accessible surface: 298.055  Positive charged surface: 192.052  Negative charged surface: 106.003  Volume: 124.5
  Hydrophobic surface: 186.659  Hydrophilic surface: 111.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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: no related molecules available.