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ACROSORGANICS-ZINC00163774

 MMsINC code: MMs00006094
Type: Neutral
Formula: C6H9N3
SMILES:   n1c(cc(nc1N)C)C
InChI:   InChI=1/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -1.23714  SlogP: 0.67564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463794  Sterimol/B1: 2.51205  Sterimol/B2: 2.51329  Sterimol/B3: 2.54558
  Sterimol/B4: 6.02563  Sterimol/L: 9.48855 
 
 Surface and Volume Properties
  Accessible surface: 315.888  Positive charged surface: 221.16  Negative charged surface: 94.7275  Volume: 125.75
  Hydrophobic surface: 211.318  Hydrophilic surface: 104.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.