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NCID-ZINC01668126

 MMsINC code: MMs02304229
Type: Neutral
Formula: C8H9N5
SMILES:   n1c(N)c2ncc(nc2cc1N)C
InChI:   InChI=1/C8H9N5/c1-4-3-11-7-5(12-4)2-6(9)13-8(7)10/h2-3H,1H3,(H4,9,10,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: 0.19639  SlogP: 0.49762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103433  Sterimol/B1: 2.09837  Sterimol/B2: 2.51207  Sterimol/B3: 3.15165
  Sterimol/B4: 5.45658  Sterimol/L: 11.5224 
 
 Surface and Volume Properties
  Accessible surface: 362.063  Positive charged surface: 270.016  Negative charged surface: 92.0471  Volume: 161.875
  Hydrophobic surface: 166.542  Hydrophilic surface: 195.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02304230
NCID-ZINC01668126