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ACROSORGANICS-ZINC02585528

 MMsINC code: MMs00014907
Type: Neutral
Formula: C6H9N3
SMILES:   n1c(C)c(N)ccc1N
InChI:   InChI=1/C6H9N3/c1-4-5(7)2-3-6(8)9-4/h2-3H,7H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.19315  SlogP: 0.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199817  Sterimol/B1: 2.09781  Sterimol/B2: 2.40075  Sterimol/B3: 2.51209
  Sterimol/B4: 5.77084  Sterimol/L: 9.25918 
 
 Surface and Volume Properties
  Accessible surface: 306.178  Positive charged surface: 213.701  Negative charged surface: 92.4775  Volume: 123
  Hydrophobic surface: 165.576  Hydrophilic surface: 140.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00014908
ACROSORGANICS-ZINC02585528