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PUBCHEM-ZINC05818075

 MMsINC code: MMs03397292
Type: Neutral
Formula: C10H9IN4O
SMILES:   Ic1ccc(N=Nc2c([nH]nc2O)C)cc1
InChI:   InChI=1/C10H9IN4O/c1-6-9(10(16)15-12-6)14-13-8-4-2-7(11)3-5-8/h2-5H,1H3,(H2,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=49.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.113 g/mol  logS: -2.96794  SlogP: 3.44372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00855092  Sterimol/B1: 2.07852  Sterimol/B2: 2.37239  Sterimol/B3: 2.49563
  Sterimol/B4: 6.51636  Sterimol/L: 14.9565 
 
 Surface and Volume Properties
  Accessible surface: 457.58  Positive charged surface: 213.258  Negative charged surface: 244.322  Volume: 220.25
  Hydrophobic surface: 331.342  Hydrophilic surface: 126.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03397293
PUBCHEM-ZINC05818075