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CHEMBLOCK-ZINC04481479

 MMsINC code: MMs00553305
Type: Neutral
Formula: C11H16N4O2
SMILES:   OCCNC(=O)c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C11H16N4O2/c1-15(2)14-13-10-5-3-9(4-6-10)11(17)12-7-8-16/h3-6,16H,7-8H2,1-2H3,(H,12,17)/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.17028  SlogP: 0.969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137053  Sterimol/B1: 2.61947  Sterimol/B2: 2.69756  Sterimol/B3: 4.08411
  Sterimol/B4: 4.6768  Sterimol/L: 16.2193 
 
 Surface and Volume Properties
  Accessible surface: 501.124  Positive charged surface: 377.074  Negative charged surface: 124.05  Volume: 232.375
  Hydrophobic surface: 408.385  Hydrophilic surface: 92.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.