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NCID-ZINC01742143

 MMsINC code: MMs02359668
Type: Tautomer
Formula: C9H12N4
SMILES:   N(/NC(NC)=N)=C/c1ccccc1
InChI:   InChI=1/C9H12N4/c1-11-9(10)13-12-7-8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,13)/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.81223  SlogP: 0.76427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256508  Sterimol/B1: 2.34108  Sterimol/B2: 2.57628  Sterimol/B3: 3.92926
  Sterimol/B4: 4.54081  Sterimol/L: 12.8473 
 
 Surface and Volume Properties
  Accessible surface: 400.018  Positive charged surface: 279.323  Negative charged surface: 120.695  Volume: 179.5
  Hydrophobic surface: 281.103  Hydrophilic surface: 118.915
 
 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:


MMs02359667
NCID-ZINC01742143