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NCID-ZINC05733662

 MMsINC code: MMs02492205
Type: Neutral
Formula: C4H6N4
SMILES:   N\1C=CC=N/C/1=N/N
InChI:   InChI=1/C4H6N4/c5-8-4-6-2-1-3-7-4/h1-3H,5H2,(H,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: -0.54849  SlogP: -0.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90959e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09766  Sterimol/B3: 3.44105
  Sterimol/B4: 4.05712  Sterimol/L: 9.58094 
 
 Surface and Volume Properties
  Accessible surface: 273.829  Positive charged surface: 185.882  Negative charged surface: 87.9463  Volume: 103.5
  Hydrophobic surface: 109.009  Hydrophilic surface: 164.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.