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NCID-ZINC04823895

 MMsINC code: MMs02410120
Type: Tautomer
Formula: C9H13N5
SMILES:   N(/NC(N)=N)=C(/C)\c1cc(N)ccc1
InChI:   InChI=1/C9H13N5/c1-6(13-14-9(11)12)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H4,11,12,14)/b13-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.94526  SlogP: 0.47587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00608281  Sterimol/B1: 2.0958  Sterimol/B2: 2.51577  Sterimol/B3: 3.65847
  Sterimol/B4: 5.18792  Sterimol/L: 13.175 
 
 Surface and Volume Properties
  Accessible surface: 409.954  Positive charged surface: 269.371  Negative charged surface: 140.583  Volume: 189.125
  Hydrophobic surface: 200.513  Hydrophilic surface: 209.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02410119
NCID-ZINC04823895