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PUBCHEM-ZINC05957204

 MMsINC code: MMs03460121
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)Cc1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C10H13N3O2/c1-13(2)12-11-9-5-3-8(4-6-9)7-10(14)15/h3-6H,7H2,1-2H3,(H,14,15)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.25756  SlogP: 1.87397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394339  Sterimol/B1: 2.87364  Sterimol/B2: 3.01303  Sterimol/B3: 3.17508
  Sterimol/B4: 4.86158  Sterimol/L: 14.7305 
 
 Surface and Volume Properties
  Accessible surface: 446.951  Positive charged surface: 323.805  Negative charged surface: 123.147  Volume: 203.125
  Hydrophobic surface: 351.15  Hydrophilic surface: 95.801
 
 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


MMs03460122
PUBCHEM-ZINC05957204