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ACROSORGANICS-ZINC01661391

 MMsINC code: MMs00010353
Type: Neutral
Formula: C4H6N4
SMILES:   n1c(N)ccnc1N
InChI:   InChI=1/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.12 g/mol  logS: -0.6425  SlogP: -0.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.01386e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.35443
  Sterimol/B4: 4.49244  Sterimol/L: 8.94915 
 
 Surface and Volume Properties
  Accessible surface: 268.304  Positive charged surface: 204.131  Negative charged surface: 64.1731  Volume: 102.125
  Hydrophobic surface: 84.1225  Hydrophilic surface: 184.1815
 
 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.