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PUBCHEM-ZINC05957204

 MMsINC code: MMs03460122
Type: Ionized
Formula: C10H12N3O2-
SMILES:   O=C([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)/p-1/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -1.51801  SlogP: 0.53927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583842  Sterimol/B1: 2.57484  Sterimol/B2: 2.79046  Sterimol/B3: 3.72004
  Sterimol/B4: 4.52369  Sterimol/L: 14.0628 
 
 Surface and Volume Properties
  Accessible surface: 440.298  Positive charged surface: 287.967  Negative charged surface: 152.331  Volume: 200.875
  Hydrophobic surface: 352.473  Hydrophilic surface: 87.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03460121
PUBCHEM-ZINC05957204