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ACROSORGANICS-ZINC00153131

 MMsINC code: MMs00004709
Type: Neutral
Formula: C5H6N2O2
SMILES:   o1cccc1C(=O)NN
InChI:   InChI=1/C5H6N2O2/c6-7-5(8)4-2-1-3-9-4/h1-3H,6H2,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -1.3685  SlogP: -0.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00551374  Sterimol/B1: 2.116  Sterimol/B2: 2.19324  Sterimol/B3: 3.36006
  Sterimol/B4: 3.63712  Sterimol/L: 10.4284 
 
 Surface and Volume Properties
  Accessible surface: 294.21  Positive charged surface: 161.477  Negative charged surface: 132.733  Volume: 112.5
  Hydrophobic surface: 149.568  Hydrophilic surface: 144.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.