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PUBCHEM-ZINC02582016

 MMsINC code: MMs02904124
Type: Neutral
Formula: C5H6N2
SMILES:   n1cccnc1C
InChI:   InChI=1/C5H6N2/c1-5-6-3-2-4-7-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 94.117 g/mol  logS: -0.28003  SlogP: 0.78502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330388  Sterimol/B1: 2.09812  Sterimol/B2: 2.51208  Sterimol/B3: 3.62222
  Sterimol/B4: 3.62303  Sterimol/L: 8.71556 
 
 Surface and Volume Properties
  Accessible surface: 262.109  Positive charged surface: 192.472  Negative charged surface: 69.6363  Volume: 100.125
  Hydrophobic surface: 226.617  Hydrophilic surface: 35.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.