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NCID-ZINC01641283

 MMsINC code: MMs02283265
Type: Neutral
Formula: C6H9N3
SMILES:   n1c(C)c(cnc1N)C
InChI:   InChI=1/C6H9N3/c1-4-3-8-6(7)9-5(4)2/h3H,1-2H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.24455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -1.08422  SlogP: 0.67564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039833  Sterimol/B1: 2.10241  Sterimol/B2: 2.5122  Sterimol/B3: 3.23915
  Sterimol/B4: 5.09585  Sterimol/L: 9.42565 
 
 Surface and Volume Properties
  Accessible surface: 308.428  Positive charged surface: 223.725  Negative charged surface: 84.703  Volume: 125.25
  Hydrophobic surface: 198.812  Hydrophilic surface: 109.616
 
 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.