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NCID-ZINC04771325

 MMsINC code: MMs02402538
Type: Neutral
Formula: C8H9N3O2
SMILES:   O1NN(NC1=O)Cc1ccccc1
InChI:   InChI=1/C8H9N3O2/c12-8-9-11(10-13-8)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.43982  SlogP: 0.8294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076409  Sterimol/B1: 2.65295  Sterimol/B2: 3.33797  Sterimol/B3: 3.4788
  Sterimol/B4: 4.01883  Sterimol/L: 12.4624 
 
 Surface and Volume Properties
  Accessible surface: 364.736  Positive charged surface: 205.138  Negative charged surface: 159.598  Volume: 160.125
  Hydrophobic surface: 228.454  Hydrophilic surface: 136.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.