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ACROSORGANICS-ZINC02016764

 MMsINC code: MMs00012372
Type: Tautomer
Formula: C3H9N3
SMILES:   N(CC)C(N)=N
InChI:   InChI=1/C3H9N3/c1-2-6-3(4)5/h2H2,1H3,(H4,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.4757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.126 g/mol  logS: -0.23829  SlogP: -0.51063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547914  Sterimol/B1: 2.375  Sterimol/B2: 2.37547  Sterimol/B3: 2.48071
  Sterimol/B4: 3.78355  Sterimol/L: 9.37706 
 
 Surface and Volume Properties
  Accessible surface: 264.631  Positive charged surface: 200.302  Negative charged surface: 64.329  Volume: 93.125
  Hydrophobic surface: 92.9545  Hydrophilic surface: 171.6765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00012371
ACROSORGANICS-ZINC02016764