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OAKWOOD-ZINC04202450

 MMsINC code: MMs02548083
Type: Tautomer
Formula: C8H11N3
SMILES:   NC(=N)c1ccc(cc1)CN
InChI:   InChI=1/C8H11N3/c9-5-6-1-3-7(4-2-6)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)=24.4594 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: 0.0399445  Sterimol/B1: 2.32483  Sterimol/B2: 2.47542  Sterimol/B3: 3.09245
  Sterimol/B4: 4.82743  Sterimol/L: 11.6501 
 
 Surface and Volume Properties
  Accessible surface: 342.923  Positive charged surface: 226.758  Negative charged surface: 116.165  Volume: 154.375
  Hydrophobic surface: 158.519  Hydrophilic surface: 184.404
 
 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:


MMs02548082
OAKWOOD-ZINC04202450