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CHEMDIV-ZINC04004379

 MMsINC code: MMs00922384
Type: Neutral
Formula: C6H5N3O
SMILES:   O=C1NN=Cn2c1ccc2
InChI:   InChI=1/C6H5N3O/c10-6-5-2-1-3-9(5)4-7-8-6/h1-4H,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.126 g/mol  logS: -0.66028  SlogP: 0.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79949e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 3.67941
  Sterimol/B4: 4.49023  Sterimol/L: 9.3617 
 
 Surface and Volume Properties
  Accessible surface: 289.402  Positive charged surface: 157.579  Negative charged surface: 131.822  Volume: 120.125
  Hydrophobic surface: 128.249  Hydrophilic surface: 161.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.