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PUBCHEM-ZINC06071281

 MMsINC code: MMs03524120
Type: Neutral
Formula: C6H9N3
SMILES:   n1c(N)c(ccc1N)C
InChI:   InChI=1/C6H9N3/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3,(H4,7,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.80097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.35149  SlogP: 0.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019072  Sterimol/B1: 2.10086  Sterimol/B2: 2.51204  Sterimol/B3: 3.27003
  Sterimol/B4: 4.869  Sterimol/L: 9.47518 
 
 Surface and Volume Properties
  Accessible surface: 304.481  Positive charged surface: 209.383  Negative charged surface: 95.0977  Volume: 125.125
  Hydrophobic surface: 148.39  Hydrophilic surface: 156.091
 
 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: no related molecules available.