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CHEMBLOCK-ZINC04170718

 MMsINC code: MMs00544497
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(C)c1ccccc1N=Nc1c([nH]nc1O)C
InChI:   InChI=1/C11H12N4O2/c1-7-10(11(16)15-12-7)14-13-8-5-3-4-6-9(8)17-2/h3-6H,1-2H3,(H2,12,15,16)/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.0268  SlogP: 2.84772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012319  Sterimol/B1: 2.31908  Sterimol/B2: 2.50178  Sterimol/B3: 3.69651
  Sterimol/B4: 6.13154  Sterimol/L: 12.6913 
 
 Surface and Volume Properties
  Accessible surface: 451.608  Positive charged surface: 301.876  Negative charged surface: 149.732  Volume: 214.875
  Hydrophobic surface: 324.49  Hydrophilic surface: 127.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00544498
CHEMBLOCK-ZINC04170718