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OAKWOOD-ZINC02549343

 MMsINC code: MMs02545706
Type: Tautomer
Formula: C8H11N3
SMILES:   NC(=N)c1cc(ccc1)CN
InChI:   InChI=1/C8H11N3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.197 g/mol  logS: -1.50268  SlogP: 0.69577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458799  Sterimol/B1: 2.4191  Sterimol/B2: 2.56176  Sterimol/B3: 2.9579
  Sterimol/B4: 6.17029  Sterimol/L: 11.0804 
 
 Surface and Volume Properties
  Accessible surface: 346.585  Positive charged surface: 228.753  Negative charged surface: 117.832  Volume: 154.25
  Hydrophobic surface: 159.415  Hydrophilic surface: 187.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs02545705
OAKWOOD-ZINC02549343