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NCID-ZINC01703336

 MMsINC code: MMs02332403
Type: Neutral
Formula: C8H10N2O2
SMILES:   OC(=O)Cc1ccc(NN)cc1
InChI:   InChI=1/C8H10N2O2/c9-10-7-3-1-6(2-4-7)5-8(11)12/h1-4,10H,5,9H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.11656  SlogP: 0.59927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646428  Sterimol/B1: 2.47333  Sterimol/B2: 2.59168  Sterimol/B3: 3.68615
  Sterimol/B4: 4.8506  Sterimol/L: 12.4635 
 
 Surface and Volume Properties
  Accessible surface: 359.59  Positive charged surface: 233.806  Negative charged surface: 125.785  Volume: 157.25
  Hydrophobic surface: 172.463  Hydrophilic surface: 187.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02332404
NCID-ZINC01703336