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IFLAB-ZINC00065260

 MMsINC code: MMs01972537
Type: Neutral
Formula: C9H8N2O2
SMILES:   O1c2c(cccc2)C(NN)=CC1=O
InChI:   InChI=1/C9H8N2O2/c10-11-7-5-9(12)13-8-4-2-1-3-6(7)8/h1-5,11H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.50784  SlogP: 0.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438205  Sterimol/B1: 2.12138  Sterimol/B2: 2.1784  Sterimol/B3: 2.45233
  Sterimol/B4: 6.69765  Sterimol/L: 10.9686 
 
 Surface and Volume Properties
  Accessible surface: 349.357  Positive charged surface: 194.239  Negative charged surface: 155.118  Volume: 159.75
  Hydrophobic surface: 199.961  Hydrophilic surface: 149.396
 
 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.