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NCID-ZINC01590037

 MMsINC code: MMs02245100
Type: Neutral
Formula: C4H6N4
SMILES:   n1cc(N)cnc1N
InChI:   InChI=1/C4H6N4/c5-3-1-7-4(6)8-2-3/h1-2H,5H2,(H2,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: -0.33124  SlogP: -0.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.50046e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 2.43109
  Sterimol/B4: 4.82316  Sterimol/L: 9.3576 
 
 Surface and Volume Properties
  Accessible surface: 269.168  Positive charged surface: 219.71  Negative charged surface: 49.4583  Volume: 101.875
  Hydrophobic surface: 97.8978  Hydrophilic surface: 171.2702
 
 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.